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NCID-ZINC01565697

 MMsINC code: MMs02227190
Type: Neutral
Formula: C12H9ClN2
SMILES:   Clc1ccccc1\C=C\c1ccnnc1
InChI:   InChI=1/C12H9ClN2/c13-12-4-2-1-3-11(12)6-5-10-7-8-14-15-9-10/h1-9H/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.671 g/mol  logS: -3.10113  SlogP: 3.3004  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.76423e-07  Sterimol/B1: 2.09928  Sterimol/B2: 2.10035  Sterimol/B3: 2.52185
  Sterimol/B4: 6.38662  Sterimol/L: 13.6082 
 
 Surface and Volume Properties
  Accessible surface: 414.655  Positive charged surface: 195.41  Negative charged surface: 219.245  Volume: 203.625
  Hydrophobic surface: 370.331  Hydrophilic surface: 44.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.