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PUBCHEM-ZINC05162959

 MMsINC code: MMs03218503
Type: Neutral
Formula: C5H4N2O
SMILES:   O=Nc1ncccc1
InChI:   InChI=1/C5H4N2O/c8-7-5-3-1-2-4-6-5/h1-4H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 108.1 g/mol  logS: -0.89494  SlogP: 1.4795  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.83079e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09887  Sterimol/B3: 2.6315
  Sterimol/B4: 4.86173  Sterimol/L: 9.05899 
 
 Surface and Volume Properties
  Accessible surface: 262.643  Positive charged surface: 125.108  Negative charged surface: 137.536  Volume: 99.5
  Hydrophobic surface: 239.556  Hydrophilic surface: 23.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.