3D structure for 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE (DB07337)

448533
  -OEChem-10051721003D

41 44  0     0  0  0  0  0  0999 V2000
    3.7390    1.2312   -1.7121 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    3.7611    0.6208 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -1.0634    0.3907 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -1.5065    0.5866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261   -2.7922   -0.2701 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657   -3.2548   -0.0891 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -3.6581    0.1127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3570    0.3292   -0.2276 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    2.3525    0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    1.7020    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833    3.2786   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143    0.6993    1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    2.2966    1.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3357    2.0014   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242    3.5878   -1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650    2.9301   -1.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0424    3.1734    1.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794   -0.7340    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814   -2.3484    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760   -2.1453   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795   -2.7628    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372   -2.8688    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588   -0.7779   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9759   -2.2276    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8975   -0.1368   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561   -0.8617   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3251   -0.2050   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    0.9272    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    0.7764    2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    1.6829    2.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    4.3103   -2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492    4.4489    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202    3.1594   -2.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    3.4301    2.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738   -3.7977   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885   -3.9336    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906   -0.1849   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8701   -2.8061    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9449    0.9269   -0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008   -4.6143   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994   -3.3319    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  2 32  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  2  0  0  0  0
  4 18  2  0  0  0  0
  4 21  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 35  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  2  0  0  0  0
  7 21  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 27  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 26  2  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07337

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(CC2=C3C=CNC3=CC=C2Cl)=NC(NC2=CC=C(C=C2)C#N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14ClN7/c20-15-5-6-16-13(7-8-23-16)14(15)9-17-25-18(22)27-19(26-17)24-12-3-1-11(10-21)2-4-12/h1-8,23H,9H2,(H3,22,24,25,26,27)

> <INCHI_KEY>
SOKOHDQTKSROQZ-UHFFFAOYSA-N

> <FORMULA>
C19H14ClN7

> <MOLECULAR_WEIGHT>
375.814

> <EXACT_MASS>
375.09992119

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.08052829378409718

> <JCHEM_AVERAGE_POLARIZABILITY>
37.73969023807344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
4.424715774333333

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.18199459607394

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.887718583173013

> <JCHEM_PKA_STRONGEST_BASIC>
5.963992878608699

> <JCHEM_POLAR_SURFACE_AREA>
116.30000000000001

> <JCHEM_REFRACTIVITY>
106.55940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE (DB07337)

Structure for 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE (DB07337)