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PUBCHEM-ZINC00375038

 MMsINC code: MMs02666903
Type: Neutral
Formula: C15H15F3N2O
SMILES:   FC(F)(F)c1cc(NC(=O)C(=C(CC)CC)C#N)ccc1
InChI:   InChI=1/C15H15F3N2O/c1-3-10(4-2)13(9-19)14(21)20-12-7-5-6-11(8-12)15(16,17)18/h5-8H,3-4H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.292 g/mol  logS: -5.21795  SlogP: 4.59558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546899  Sterimol/B1: 2.40922  Sterimol/B2: 3.99123  Sterimol/B3: 4.18568
  Sterimol/B4: 5.67424  Sterimol/L: 14.5837 
 
 Surface and Volume Properties
  Accessible surface: 516.548  Positive charged surface: 241.354  Negative charged surface: 275.194  Volume: 266.875
  Hydrophobic surface: 287.455  Hydrophilic surface: 229.093
 
 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.