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ASINEX-ZINC00065008

 MMsINC code: MMs00067913
Type: Neutral
Formula: C17H13NO
SMILES:   Oc1ccc(\N=C\c2cc3c(cc2)cccc3)cc1
InChI:   InChI=1/C17H13NO/c19-17-9-7-16(8-10-17)18-12-13-5-6-14-3-1-2-4-15(14)11-13/h1-12,19H/b18-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3622 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: 0.017014  Sterimol/B1: 2.72637  Sterimol/B2: 2.82841  Sterimol/B3: 4.11159
  Sterimol/B4: 4.15677  Sterimol/L: 17.0403 
 
 Surface and Volume Properties
  Accessible surface: 503.141  Positive charged surface: 274.8  Negative charged surface: 217.269  Volume: 252.625
  Hydrophobic surface: 434.855  Hydrophilic surface: 68.286
 
 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.