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CHEMBRIDGE-ZINC00271199

 MMsINC code: MMs00599304
Type: Neutral
Formula: C17H13NO
SMILES:   Oc1ccccc1\C=N\c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H13NO/c19-17-8-4-3-7-15(17)12-18-16-10-9-13-5-1-2-6-14(13)11-16/h1-12,19H/b18-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.297 g/mol  logS: -4.82555  SlogP: 4.296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215565  Sterimol/B1: 2.62097  Sterimol/B2: 2.97459  Sterimol/B3: 4.10951
  Sterimol/B4: 4.1194  Sterimol/L: 16.3936 
 
 Surface and Volume Properties
  Accessible surface: 492.867  Positive charged surface: 269.226  Negative charged surface: 212.57  Volume: 252.875
  Hydrophobic surface: 442.316  Hydrophilic surface: 50.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.