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PUBCHEM-ZINC01995305

 MMsINC code: MMs02838524
Type: Neutral
Formula: C8H5ClN2
SMILES:   Clc1nc2c(cccc2)cn1
InChI:   InChI=1/C8H5ClN2/c9-8-10-5-6-3-1-2-4-7(6)11-8/h1-5H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.595 g/mol  logS: -3.47045  SlogP: 2.2832  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.73269e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09869  Sterimol/B3: 3.49568
  Sterimol/B4: 4.57266  Sterimol/L: 10.8351 
 
 Surface and Volume Properties
  Accessible surface: 325.958  Positive charged surface: 145.354  Negative charged surface: 175.069  Volume: 146.125
  Hydrophobic surface: 282.633  Hydrophilic surface: 43.325
 
 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.