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NCID-ZINC01565698

 MMsINC code: MMs02227191
Type: Neutral
Formula: C12H9ClN2
SMILES:   Clc1cc(ccc1)\C=C\c1ccnnc1
InChI:   InChI=1/C12H9ClN2/c13-12-3-1-2-10(8-12)4-5-11-6-7-14-15-9-11/h1-9H/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.671 g/mol  logS: -3.41458  SlogP: 3.3004  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.255e-07  Sterimol/B1: 2.09862  Sterimol/B2: 2.10115  Sterimol/B3: 2.83427
  Sterimol/B4: 6.04233  Sterimol/L: 13.5961 
 
 Surface and Volume Properties
  Accessible surface: 418.715  Positive charged surface: 195.001  Negative charged surface: 223.715  Volume: 205.875
  Hydrophobic surface: 374.103  Hydrophilic surface: 44.612
 
 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.