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ASINEX-ZINC00061581

 MMsINC code: MMs00067099
Type: Neutral
Formula: C17H13NO
SMILES:   Oc1ccccc1\C=N\c1c2c(ccc1)cccc2
InChI:   InChI=1/C17H13NO/c19-17-11-4-2-7-14(17)12-18-16-10-5-8-13-6-1-3-9-15(13)16/h1-12,19H/b18-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.988 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: 0.0479766  Sterimol/B1: 2.52698  Sterimol/B2: 3.08217  Sterimol/B3: 3.93893
  Sterimol/B4: 6.85243  Sterimol/L: 14.7658 
 
 Surface and Volume Properties
  Accessible surface: 487.325  Positive charged surface: 274.049  Negative charged surface: 202.895  Volume: 253.125
  Hydrophobic surface: 442.575  Hydrophilic surface: 44.75
 
 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.