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PUBCHEM-ZINC00392672

 MMsINC code: MMs02672255
Type: Neutral
Formula: C6H6N2O
SMILES:   O=CNc1cccnc1
InChI:   InChI=1/C6H6N2O/c9-5-8-6-2-1-3-7-4-6/h1-5H,(H,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.127 g/mol  logS: -0.22511  SlogP: 0.6499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250575  Sterimol/B1: 2.20635  Sterimol/B2: 2.44949  Sterimol/B3: 2.65523
  Sterimol/B4: 4.9389  Sterimol/L: 10.0236 
 
 Surface and Volume Properties
  Accessible surface: 286.131  Positive charged surface: 210.447  Negative charged surface: 75.6836  Volume: 117.125
  Hydrophobic surface: 187.633  Hydrophilic surface: 98.498
 
 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.