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PUBCHEM-ZINC05834606

 MMsINC code: MMs03407304
Type: Neutral
Formula: C15H15F3N2O2
SMILES:   FC(F)(F)C1(OC(=O)Nc2c1cc(N)cc2)C#CCC(C)C
InChI:   InChI=1/C15H15F3N2O2/c1-9(2)4-3-7-14(15(16,17)18)11-8-10(19)5-6-12(11)20-13(21)22-14/h5-6,8-9H,4,19H2,1-2H3,(H,20,21)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=52.1719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.291 g/mol  logS: -5.38477  SlogP: 4.36941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918226  Sterimol/B1: 2.97662  Sterimol/B2: 4.38441  Sterimol/B3: 5.21396
  Sterimol/B4: 5.81689  Sterimol/L: 14.2149 
 
 Surface and Volume Properties
  Accessible surface: 515.116  Positive charged surface: 283.832  Negative charged surface: 231.284  Volume: 271.5
  Hydrophobic surface: 240.968  Hydrophilic surface: 274.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.