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IBS-ZINC05059541

 MMsINC code: MMs01920295
Type: Neutral
Formula: C22H16ClN3O
SMILES:   Clc1ccc(cc1)\C=C\c1nc(n(n1)-c1ccccc1)-c1ccccc1O
InChI:   InChI=1/C22H16ClN3O/c23-17-13-10-16(11-14-17)12-15-21-24-22(19-8-4-5-9-20(19)27)26(25-21)18-6-2-1-3-7-18/h1-15,27H/b15-12+

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Potential Energy
Epot(MMFF94)=110.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.843 g/mol  logS: -6.83835  SlogP: 5.4637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339453  Sterimol/B1: 2.7094  Sterimol/B2: 3.03849  Sterimol/B3: 3.80821
  Sterimol/B4: 9.11559  Sterimol/L: 18.5504 
 
 Surface and Volume Properties
  Accessible surface: 640.029  Positive charged surface: 309.283  Negative charged surface: 330.746  Volume: 351
  Hydrophobic surface: 570.752  Hydrophilic surface: 69.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.