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ASINEX-ZINC06677891

 MMsINC code: MMs00442297
Type: Neutral
Formula: C6H6N2O
SMILES:   O=Cc1cnc(nc1)C
InChI:   InChI=1/C6H6N2O/c1-5-7-2-6(4-9)3-8-5/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.127 g/mol  logS: -0.28614  SlogP: 0.59752  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0203935  Sterimol/B1: 2.09867  Sterimol/B2: 2.51212  Sterimol/B3: 3.60551
  Sterimol/B4: 3.66762  Sterimol/L: 9.98721 
 
 Surface and Volume Properties
  Accessible surface: 295.267  Positive charged surface: 212.806  Negative charged surface: 82.4613  Volume: 118.375
  Hydrophobic surface: 196.463  Hydrophilic surface: 98.804
 
 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.