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PUBCHEM-ZINC06096731

 MMsINC code: MMs03542826
Type: Neutral
Formula: C13H12N4
SMILES:   N(/Nc1ccccc1)=C\N=Nc1ccccc1
InChI:   InChI=1/C13H12N4/c1-3-7-12(8-4-1)16-14-11-15-17-13-9-5-2-6-10-13/h1-11,16H/b14-11+,17-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.267 g/mol  logS: -3.35333  SlogP: 3.8257  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.56144e-07  Sterimol/B1: 2.09706  Sterimol/B2: 2.10379  Sterimol/B3: 3.23926
  Sterimol/B4: 4.74991  Sterimol/L: 16.6929 
 
 Surface and Volume Properties
  Accessible surface: 487.968  Positive charged surface: 270.177  Negative charged surface: 217.791  Volume: 227.875
  Hydrophobic surface: 428.768  Hydrophilic surface: 59.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.