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PUBCHEM-ZINC00331522

 MMsINC code: MMs02656778
Type: Neutral
Formula: C7H5ClN2
SMILES:   Cln1nc2c(cccc2)c1
InChI:   InChI=1/C7H5ClN2/c8-10-5-6-3-1-2-4-7(6)9-10/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.584 g/mol  logS: -2.3783  SlogP: 2.0382  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.83069e-07  Sterimol/B1: 2.09712  Sterimol/B2: 2.09801  Sterimol/B3: 3.11212
  Sterimol/B4: 4.79753  Sterimol/L: 10.7548 
 
 Surface and Volume Properties
  Accessible surface: 317.586  Positive charged surface: 115.295  Negative charged surface: 196.978  Volume: 133.75
  Hydrophobic surface: 187.83  Hydrophilic surface: 129.756
 
 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.