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PUBCHEM-ZINC00034371

 MMsINC code: MMs02628006
Type: Neutral
Formula: C16H15F3N2O
SMILES:   FC(F)(F)c1cc(OC)nc2c1ccc1c2n(C)c(C)c1C
InChI:   InChI=1/C16H15F3N2O/c1-8-9(2)21(3)15-10(8)5-6-11-12(16(17,18)19)7-13(22-4)20-14(11)15/h5-7H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.303 g/mol  logS: -4.04938  SlogP: 5.04144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272699  Sterimol/B1: 2.6238  Sterimol/B2: 2.65267  Sterimol/B3: 2.99038
  Sterimol/B4: 7.78298  Sterimol/L: 12.9032 
 
 Surface and Volume Properties
  Accessible surface: 490.788  Positive charged surface: 274.953  Negative charged surface: 204.753  Volume: 273.75
  Hydrophobic surface: 362.264  Hydrophilic surface: 128.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.