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PUBCHEM-ZINC05426226

 MMsINC code: MMs03266914
Type: Neutral
Formula: C5H4N2
SMILES:   [nH]1cc(cc1)C#N
InChI:   InChI=1/C5H4N2/c6-3-5-1-2-7-4-5/h1-2,4,7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 92.101 g/mol  logS: -0.17903  SlogP: 0.886384  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.86646e-07  Sterimol/B1: 2.09718  Sterimol/B2: 2.09765  Sterimol/B3: 2.53491
  Sterimol/B4: 4.76063  Sterimol/L: 9.08872 
 
 Surface and Volume Properties
  Accessible surface: 259.526  Positive charged surface: 134.757  Negative charged surface: 124.769  Volume: 95.125
  Hydrophobic surface: 94.1843  Hydrophilic surface: 165.3417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.