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CHEMBRIDGE-ZINC00276331

 MMsINC code: MMs00600150
Type: Neutral
Formula: C13H8N4
SMILES:   n1nn(c2c1cccc2)-c1ccc(cc1)C#N
InChI:   InChI=1/C13H8N4/c14-9-10-5-7-11(8-6-10)17-13-4-2-1-3-12(13)15-16-17/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.235 g/mol  logS: -3.22546  SlogP: 2.29218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220069  Sterimol/B1: 2.29208  Sterimol/B2: 2.88564  Sterimol/B3: 3.37962
  Sterimol/B4: 4.92295  Sterimol/L: 14.5466 
 
 Surface and Volume Properties
  Accessible surface: 422.498  Positive charged surface: 181.937  Negative charged surface: 240.561  Volume: 209.25
  Hydrophobic surface: 285.9  Hydrophilic surface: 136.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.