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PUBCHEM-ZINC01443092

 MMsINC code: MMs02806186
Type: Neutral
Formula: C13H10N2O
SMILES:   OCc1nc(ccc1)-c1cc(ccc1)C#N
InChI:   InChI=1/C13H10N2O/c14-8-10-3-1-4-11(7-10)13-6-2-5-12(9-16)15-13/h1-7,16H,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.236 g/mol  logS: -2.79679  SlogP: 2.37898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00648183  Sterimol/B1: 2.37356  Sterimol/B2: 2.37655  Sterimol/B3: 3.38505
  Sterimol/B4: 6.71783  Sterimol/L: 13.1211 
 
 Surface and Volume Properties
  Accessible surface: 432.104  Positive charged surface: 240.201  Negative charged surface: 186.367  Volume: 210.125
  Hydrophobic surface: 285.987  Hydrophilic surface: 146.117
 
 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.