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OTAVA-ZINC04426852

 MMsINC code: MMs02584176
Type: Neutral
Formula: C13H11F3N2O2
SMILES:   FC(F)(F)\C(=C/C(OCC)=O)\c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C13H11F3N2O2/c1-2-20-12(19)7-9(13(14,15)16)10-8-17-11-5-3-4-6-18(10)11/h3-8H,2H2,1H3/b9-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.237 g/mol  logS: -3.07598  SlogP: 3.3093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193954  Sterimol/B1: 2.79178  Sterimol/B2: 2.93108  Sterimol/B3: 3.81215
  Sterimol/B4: 4.14107  Sterimol/L: 16.0754 
 
 Surface and Volume Properties
  Accessible surface: 466.7  Positive charged surface: 250.403  Negative charged surface: 216.298  Volume: 235.875
  Hydrophobic surface: 323.613  Hydrophilic surface: 143.087
 
 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.