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NCID-ZINC01605134

 MMsINC code: MMs02257423
Type: Neutral
Formula: C4H3N3O
SMILES:   O=C(N)C(C#N)C#N
InChI:   InChI=1/C4H3N3O/c5-1-3(2-6)4(7)8/h3H,(H2,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.12821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.088 g/mol  logS: -0.38032  SlogP: -0.864932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140052  Sterimol/B1: 2.45396  Sterimol/B2: 2.95982  Sterimol/B3: 3.22235
  Sterimol/B4: 4.89111  Sterimol/L: 8.6341 
 
 Surface and Volume Properties
  Accessible surface: 261.487  Positive charged surface: 123.99  Negative charged surface: 137.498  Volume: 97.75
  Hydrophobic surface: 17.7782  Hydrophilic surface: 243.7088
 
 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.