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ASINEX-ZINC00376539

 MMsINC code: MMs00126253
Type: Neutral
Formula: C11H8N2O3
SMILES:   o1nc(cc1C#N)-c1cc(OC)c(O)cc1
InChI:   InChI=1/C11H8N2O3/c1-15-11-4-7(2-3-10(11)14)9-5-8(6-12)16-13-9/h2-5,14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.196 g/mol  logS: -2.61869  SlogP: 1.92748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010808  Sterimol/B1: 2.0021  Sterimol/B2: 2.35739  Sterimol/B3: 2.39088
  Sterimol/B4: 6.96582  Sterimol/L: 13.7427 
 
 Surface and Volume Properties
  Accessible surface: 422.045  Positive charged surface: 247.347  Negative charged surface: 174.698  Volume: 193.5
  Hydrophobic surface: 248.093  Hydrophilic surface: 173.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.