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KEYORGANICS-ZINC04060297

 MMsINC code: MMs02120549
Type: Neutral
Formula: C13H8F3N3O2
SMILES:   FC(F)(F)c1nn(cc1C(Oc1ccc(cc1)C#N)=O)C
InChI:   InChI=1/C13H8F3N3O2/c1-19-7-10(11(18-19)13(14,15)16)12(20)21-9-4-2-8(6-17)3-5-9/h2-5,7H,1H3

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Potential Energy
Epot(MMFF94)=85.9128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.22 g/mol  logS: -3.38939  SlogP: 3.20048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673396  Sterimol/B1: 2.46977  Sterimol/B2: 3.36734  Sterimol/B3: 3.62329
  Sterimol/B4: 6.58429  Sterimol/L: 16.2638 
 
 Surface and Volume Properties
  Accessible surface: 496.373  Positive charged surface: 239.647  Negative charged surface: 256.726  Volume: 239.875
  Hydrophobic surface: 261.464  Hydrophilic surface: 234.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.