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PUBCHEM-ZINC01763350

 MMsINC code: MMs02820213
Type: Neutral
Formula: C8H7ClN2
SMILES:   Clc1cc2n(cnc2cc1)C
InChI:   InChI=1/C8H7ClN2/c1-11-5-10-7-3-2-6(9)4-8(7)11/h2-5H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.611 g/mol  logS: -2.43288  SlogP: 2.5859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182791  Sterimol/B1: 2.10317  Sterimol/B2: 2.51322  Sterimol/B3: 3.72102
  Sterimol/B4: 4.78025  Sterimol/L: 10.1017 
 
 Surface and Volume Properties
  Accessible surface: 339.692  Positive charged surface: 195.674  Negative charged surface: 144.018  Volume: 152.625
  Hydrophobic surface: 311.828  Hydrophilic surface: 27.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.