3D structure for 4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE (DB07343)

448532
  -OEChem-10051721003D

35 37  0     0  0  0  0  0  0999 V2000
   -1.6747   -1.8541    2.7815 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7056   -2.0036   -2.6550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101   -1.2415    0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936    2.4763   -0.0680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    0.5803   -0.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311    2.7848   -0.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6678    0.8639   -0.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5632    3.0306   -0.0574 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2898   -0.3025   -0.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804    1.8992   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    1.9215   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487    2.5846    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849    0.6429   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668   -2.0113    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    2.0139    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.0723   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.7578   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476    0.1236    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923   -2.3606    1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -2.4270   -1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646   -3.1400    1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509   -3.2063   -1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360   -3.5629    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4324    2.1854   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    0.1730   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    3.4861    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    3.5637    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.0988   -1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441    2.5604    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037   -0.9032   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331   -3.4256    2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093   -3.5427   -2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6374   -4.1685    0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4345    4.0325   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4882    2.6236   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 26  1  0  0  0  0
  5 11  2  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  2  0  0  0  0
  7 18  2  0  0  0  0
  7 24  1  0  0  0  0
  8 24  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 25  3  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 25  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07343

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(OC2=C(Cl)C=CC=C2Cl)=NC(NC2=CC=C(C=C2)C#N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H10Cl2N6O/c17-11-2-1-3-12(18)13(11)25-16-23-14(20)22-15(24-16)21-10-6-4-9(8-19)5-7-10/h1-7H,(H3,20,21,22,23,24)

> <INCHI_KEY>
NFNNMVVXXITVGD-UHFFFAOYSA-N

> <FORMULA>
C16H10Cl2N6O

> <MOLECULAR_WEIGHT>
373.196

> <EXACT_MASS>
372.029314386

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0003359594082322977

> <JCHEM_AVERAGE_POLARIZABILITY>
35.363189062889006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[4-amino-6-(2,6-dichlorophenoxy)-1,3,5-triazin-2-yl]amino}benzonitrile

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
5.0675626283333335

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.037982788329376

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.404995812963598

> <JCHEM_PKA_STRONGEST_BASIC>
3.914887034546212

> <JCHEM_POLAR_SURFACE_AREA>
109.74000000000001

> <JCHEM_REFRACTIVITY>
97.11820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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

3D structure for 4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE (DB07343)

Structure for 4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE (DB07343)