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IBS-ZINC00376554

 MMsINC code: MMs01735377
Type: Neutral
Formula: C11H8N2O2
SMILES:   o1nc(cc1C#N)-c1cc(OC)ccc1
InChI:   InChI=1/C11H8N2O2/c1-14-9-4-2-3-8(5-9)11-6-10(7-12)15-13-11/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.197 g/mol  logS: -2.98064  SlogP: 2.22188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00679039  Sterimol/B1: 2.36861  Sterimol/B2: 2.38128  Sterimol/B3: 2.83717
  Sterimol/B4: 5.17515  Sterimol/L: 14.9727 
 
 Surface and Volume Properties
  Accessible surface: 403.248  Positive charged surface: 225.496  Negative charged surface: 177.751  Volume: 187.125
  Hydrophobic surface: 276.171  Hydrophilic surface: 127.077
 
 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.