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ACROSORGANICS-ZINC00056637

 MMsINC code: MMs00003265
Type: Neutral
Formula: C14H10N2O2
SMILES:   O(C(Oc1ccccc1)=NC#N)c1ccccc1
InChI:   InChI=1/C14H10N2O2/c15-11-16-14(17-12-7-3-1-4-8-12)18-13-9-5-2-6-10-13/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.246 g/mol  logS: -4.06829  SlogP: 2.98148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170978  Sterimol/B1: 2.55915  Sterimol/B2: 3.6296  Sterimol/B3: 3.7417
  Sterimol/B4: 7.54846  Sterimol/L: 13.2087 
 
 Surface and Volume Properties
  Accessible surface: 477.732  Positive charged surface: 257.254  Negative charged surface: 220.478  Volume: 231.375
  Hydrophobic surface: 377.862  Hydrophilic surface: 99.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.