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CHEMDIV-ZINC00191846

 MMsINC code: MMs00837497
Type: Neutral
Formula: C14H9ClN2O
SMILES:   Clc1nc(nc2c1cccc2)-c1ccccc1O
InChI:   InChI=1/C14H9ClN2O/c15-13-9-5-1-3-7-11(9)16-14(17-13)10-6-2-4-8-12(10)18/h1-8,18H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.692 g/mol  logS: -5.50368  SlogP: 3.6558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00218254  Sterimol/B1: 2.13387  Sterimol/B2: 2.18235  Sterimol/B3: 4.08926
  Sterimol/B4: 5.5602  Sterimol/L: 14.1572 
 
 Surface and Volume Properties
  Accessible surface: 449.466  Positive charged surface: 210.327  Negative charged surface: 228.068  Volume: 228.875
  Hydrophobic surface: 379.675  Hydrophilic surface: 69.791
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.