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CHEMBRIDGE-ZINC01056379

MMsINC code: MMs00654950

Type: Neutral
Formula: C13H13FN2O2
SMILES:   Fc1ccccc1CNC(=O)c1c(noc1C)C
InChI:   InChI=1/C13H13FN2O2/c1-8-12(9(2)18-16-8)13(17)15-7-10-5-3-4-6-11(10)14/h3-6H,7H2,1-2H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=39.0065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.257 g/mol  logS: -2.86702  SlogP: 2.62694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997797  Sterimol/B1: 2.05134  Sterimol/B2: 2.77177  Sterimol/B3: 4.36919
  Sterimol/B4: 7.24732  Sterimol/L: 13.1752 
 
 Surface and Volume Properties
  Accessible surface: 470.247  Positive charged surface: 246.257  Negative charged surface: 223.99  Volume: 230.75
  Hydrophobic surface: 400.699  Hydrophilic surface: 69.548
 
 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.