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PUBCHEM-ZINC05160130

 MMsINC code: MMs03215876
Type: Neutral
Formula: C3H4N2O
SMILES:   O=C(NC#N)C
InChI:   InChI=1/C3H4N2O/c1-3(6)5-2-4/h1H3,(H,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.4555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.078 g/mol  logS: -0.2038  SlogP: -0.396416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529664  Sterimol/B1: 2.07796  Sterimol/B2: 2.51206  Sterimol/B3: 2.6978
  Sterimol/B4: 3.39361  Sterimol/L: 8.85256 
 
 Surface and Volume Properties
  Accessible surface: 242.413  Positive charged surface: 134.232  Negative charged surface: 108.18  Volume: 80.125
  Hydrophobic surface: 85.8012  Hydrophilic surface: 156.6118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.