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PEAKDALE-ZINC01742747

 MMsINC code: MMs02615422
Type: Neutral
Formula: C11H10F3N2+
SMILES:   FC(F)(F)c1ccc(cc1)-c1[nH+]c[nH]c1C
InChI:   InChI=1/C11H9F3N2/c1-7-10(16-6-15-7)8-2-4-9(5-3-8)11(12,13)14/h2-6H,1H3,(H,15,16)/p+1

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Potential Energy
Epot(MMFF94)=43.4767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.209 g/mol  logS: -3.72983  SlogP: 3.13452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575625  Sterimol/B1: 2.13644  Sterimol/B2: 2.21019  Sterimol/B3: 3.33772
  Sterimol/B4: 5.67289  Sterimol/L: 12.2518 
 
 Surface and Volume Properties
  Accessible surface: 413.377  Positive charged surface: 226.769  Negative charged surface: 186.608  Volume: 196
  Hydrophobic surface: 223.815  Hydrophilic surface: 189.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs02615423
PEAKDALE-ZINC01742747