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PUBCHEM-ZINC02559851

 MMsINC code: MMs02900997
Type: Neutral
Formula: C5H4N4
SMILES:   n1cc(cnc1N)C#N
InChI:   InChI=1/C5H4N4/c6-1-4-2-8-5(7)9-3-4/h2-3H,(H2,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.3922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.115 g/mol  logS: -0.96129  SlogP: -0.069516  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.20063e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0988  Sterimol/B3: 2.43265
  Sterimol/B4: 4.83831  Sterimol/L: 10.5207 
 
 Surface and Volume Properties
  Accessible surface: 285.059  Positive charged surface: 198.33  Negative charged surface: 86.7286  Volume: 110.75
  Hydrophobic surface: 95.2282  Hydrophilic surface: 189.8308
 
 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.