3D structure for N'-(3-CHLORO-4-METHOXY-PHENYL)-N-(3,4,5-TRIMETHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE (DB07251)

24836812
  -OEChem-10051720593D

49 51  0     0  0  0  0  0  0999 V2000
   -0.7137   -2.5850   -1.5511 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -2.1407    0.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -1.9144    1.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297    0.1019   -0.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138   -3.9604   -0.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    2.7913    0.1670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3168    1.5942   -0.1454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    2.1616    0.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297    4.4752    0.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438    3.8613   -0.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528    1.5431    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404   -0.9315    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587   -0.8213    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782    0.1957   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    0.4161    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343    1.4330   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582    0.1864   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1584    3.1608    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228    2.5867   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516   -0.4416   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073   -0.5778    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433   -2.5982   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941   -1.8341   -0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499   -1.9701    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668   -2.9561   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249   -2.1930    2.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266    0.2986   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424    4.7506    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287   -4.6322    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.4721    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.3081   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    3.5910    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2550    1.9699   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    0.1282   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1747   -0.1005    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0713   -2.5586    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155   -3.2472   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847   -2.4324   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1711   -3.8607   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842   -2.3735    2.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562   -1.3657    3.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600   -3.0947    2.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989    1.3068    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123   -0.4478    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536    0.1841   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219    5.7962    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5041   -5.7029    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339   -4.4746    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -4.2880    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 22  1  0  0  0  0
  5 29  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 33  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  2  0  0  0  0
  9 28  1  0  0  0  0
 10 19  1  0  0  0  0
 10 28  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07251

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZVWFECUPYCFYBL-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC1=CC(NC2=NC=NC(NC3=CC(Cl)=C(OC)C=C3)=N2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClN5O4/c1-26-14-6-5-11(7-13(14)20)23-18-21-10-22-19(25-18)24-12-8-15(27-2)17(29-4)16(9-12)28-3/h5-10H,1-4H3,(H2,21,22,23,24,25)

> <INCHI_KEY>
ZVWFECUPYCFYBL-UHFFFAOYSA-N

> <FORMULA>
C19H20ClN5O4

> <MOLECULAR_WEIGHT>
417.846

> <EXACT_MASS>
417.12038186

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0003177685710762473

> <JCHEM_AVERAGE_POLARIZABILITY>
42.29516587868457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N2-(3-chloro-4-methoxyphenyl)-N4-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
4.066515225333333

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.007545322475806

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.731655316727

> <JCHEM_PKA_STRONGEST_BASIC>
3.5049890631780736

> <JCHEM_POLAR_SURFACE_AREA>
99.65

> <JCHEM_REFRACTIVITY>
110.0436

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N'-(3-CHLORO-4-METHOXY-PHENYL)-N-(3,4,5-TRIMETHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE (DB07251)

Structure for N'-(3-CHLORO-4-METHOXY-PHENYL)-N-(3,4,5-TRIMETHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE (DB07251)