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ASINEX-ZINC00376558

 MMsINC code: MMs00126257
Type: Neutral
Formula: C12H10N2O3
SMILES:   o1nc(cc1C#N)-c1cc(OC)ccc1OC
InChI:   InChI=1/C12H10N2O3/c1-15-8-3-4-12(16-2)10(5-8)11-6-9(7-13)17-14-11/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.223 g/mol  logS: -3.03102  SlogP: 2.23048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141479  Sterimol/B1: 2.37493  Sterimol/B2: 2.37631  Sterimol/B3: 2.46096
  Sterimol/B4: 7.95328  Sterimol/L: 13.9281 
 
 Surface and Volume Properties
  Accessible surface: 441.153  Positive charged surface: 289.731  Negative charged surface: 151.421  Volume: 213
  Hydrophobic surface: 318.865  Hydrophilic surface: 122.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.