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IFLAB-ZINC00138437

 MMsINC code: MMs01974951
Type: Neutral
Formula: C12H9F3N2O2
SMILES:   FC(F)(F)c1nn(c(c1)C)-c1ccc(cc1)C(O)=O
InChI:   InChI=1/C12H9F3N2O2/c1-7-6-10(12(13,14)15)16-17(7)9-4-2-8(3-5-9)11(18)19/h2-6H,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=83.3516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.21 g/mol  logS: -3.03105  SlogP: 3.20922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435109  Sterimol/B1: 2.05201  Sterimol/B2: 2.08616  Sterimol/B3: 3.43762
  Sterimol/B4: 6.43315  Sterimol/L: 14.4475 
 
 Surface and Volume Properties
  Accessible surface: 453.29  Positive charged surface: 187.322  Negative charged surface: 265.968  Volume: 217.625
  Hydrophobic surface: 229.438  Hydrophilic surface: 223.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01974952
IFLAB-ZINC00138437