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PUBCHEM-ZINC02581807

 MMsINC code: MMs02904095
Type: Neutral
Formula: C15H15F3N2O2
SMILES:   FC(F)(F)c1cc(N/C(/O)=C(\C(=O)C(C)(C)C)/C#N)ccc1
InChI:   InChI=1/C15H15F3N2O2/c1-14(2,3)12(21)11(8-19)13(22)20-10-6-4-5-9(7-10)15(16,17)18/h4-7,20,22H,1-3H3/b13-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.291 g/mol  logS: -3.80473  SlogP: 4.33718  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0595206  Sterimol/B1: 2.56859  Sterimol/B2: 2.95867  Sterimol/B3: 4.08912
  Sterimol/B4: 5.88177  Sterimol/L: 14.677 
 
 Surface and Volume Properties
  Accessible surface: 513.982  Positive charged surface: 234.126  Negative charged surface: 279.856  Volume: 269.625
  Hydrophobic surface: 260.04  Hydrophilic surface: 253.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.