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PUBCHEM-ZINC02382957

 MMsINC code: MMs02886200
Type: Neutral
Formula: C6H4N2O
SMILES:   Oc1cccnc1C#N
InChI:   InChI=1/C6H4N2O/c7-4-5-6(9)2-1-3-8-5/h1-3,9H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.111 g/mol  logS: -0.26864  SlogP: 0.658884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129154  Sterimol/B1: 2.17643  Sterimol/B2: 2.22468  Sterimol/B3: 3.48525
  Sterimol/B4: 3.6323  Sterimol/L: 9.48607 
 
 Surface and Volume Properties
  Accessible surface: 285.679  Positive charged surface: 167.221  Negative charged surface: 118.458  Volume: 113.375
  Hydrophobic surface: 138.475  Hydrophilic surface: 147.204
 
 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.