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PUBCHEM-ZINC06095686

 MMsINC code: MMs03541763
Type: Neutral
Formula: C6H6N2O
SMILES:   ON=Nc1ccccc1
InChI:   InChI=1/C6H6N2O/c9-8-7-6-4-2-1-3-5-6/h1-5H,(H,7,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.127 g/mol  logS: -1.17427  SlogP: 2.1595  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.6038e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09866  Sterimol/B3: 3.4837
  Sterimol/B4: 4.29404  Sterimol/L: 10.6807 
 
 Surface and Volume Properties
  Accessible surface: 301.658  Positive charged surface: 144.422  Negative charged surface: 157.237  Volume: 115.25
  Hydrophobic surface: 235.781  Hydrophilic surface: 65.877
 
 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.