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MAYBRIDGE-ZINC00140650

 MMsINC code: MMs02139419
Type: Neutral
Formula: C17H13NO2
SMILES:   o1nc(-c2ccccc2)c(C(=O)c2ccccc2)c1C
InChI:   InChI=1/C17H13NO2/c1-12-15(17(19)14-10-6-3-7-11-14)16(18-20-12)13-8-4-2-5-9-13/h2-11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.296 g/mol  logS: -4.81261  SlogP: 3.88102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24068  Sterimol/B1: 2.2018  Sterimol/B2: 3.91538  Sterimol/B3: 4.36661
  Sterimol/B4: 8.39102  Sterimol/L: 11.3126 
 
 Surface and Volume Properties
  Accessible surface: 490.597  Positive charged surface: 239.679  Negative charged surface: 250.918  Volume: 258.75
  Hydrophobic surface: 440.586  Hydrophilic surface: 50.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.