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CHEMBRIDGE-ZINC01067539

 MMsINC code: MMs00657366
Type: Neutral
Formula: C13H8ClN3O
SMILES:   Clc1ccc(cc1)-c1nc(on1)-c1cccnc1
InChI:   InChI=1/C13H8ClN3O/c14-11-5-3-9(4-6-11)12-16-13(18-17-12)10-2-1-7-15-8-10/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.68 g/mol  logS: -5.51372  SlogP: 3.452  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.07035e-07  Sterimol/B1: 2.09891  Sterimol/B2: 2.10204  Sterimol/B3: 3.27643
  Sterimol/B4: 4.45572  Sterimol/L: 16.4291 
 
 Surface and Volume Properties
  Accessible surface: 461.17  Positive charged surface: 232.998  Negative charged surface: 228.172  Volume: 227.125
  Hydrophobic surface: 398.854  Hydrophilic surface: 62.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.