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OAKWOOD-ZINC04244934

 MMsINC code: MMs02549607
Type: Neutral
Formula: C6H4N2O
SMILES:   O=C=Nc1cccnc1
InChI:   InChI=1/C6H4N2O/c9-5-8-6-2-1-3-7-4-6/h1-4H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.111 g/mol  logS: -0.05705  SlogP: 1.0489  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.0216e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09856  Sterimol/B3: 3.24629
  Sterimol/B4: 3.94442  Sterimol/L: 9.80522 
 
 Surface and Volume Properties
  Accessible surface: 278.776  Positive charged surface: 173.97  Negative charged surface: 104.806  Volume: 113.875
  Hydrophobic surface: 171.88  Hydrophilic surface: 106.896
 
 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.