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PUBCHEM-ZINC02738050

 MMsINC code: MMs02913944
Type: Neutral
Formula: C4H4N2O
SMILES:   O=Cc1cn[nH]c1
InChI:   InChI=1/C4H4N2O/c7-3-4-1-5-6-2-4/h1-3H,(H,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 96.089 g/mol  logS: 0.17297  SlogP: 0.2222  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.64103e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09852  Sterimol/B3: 2.56437
  Sterimol/B4: 4.5792  Sterimol/L: 8.4282 
 
 Surface and Volume Properties
  Accessible surface: 247.388  Positive charged surface: 155.277  Negative charged surface: 92.1109  Volume: 90.125
  Hydrophobic surface: 91.4989  Hydrophilic surface: 155.8891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.