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PEAKDALE-ZINC01742747

 MMsINC code: MMs02615423
Type: Tautomer
Formula: C11H9F3N2
SMILES:   FC(F)(F)c1ccc(cc1)-c1nc[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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.201 g/mol  logS: -3.75422  SlogP: 3.71542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431032  Sterimol/B1: 2.10511  Sterimol/B2: 2.12233  Sterimol/B3: 3.22874
  Sterimol/B4: 5.65612  Sterimol/L: 12.0893 
 
 Surface and Volume Properties
  Accessible surface: 401.286  Positive charged surface: 201.584  Negative charged surface: 199.702  Volume: 191.125
  Hydrophobic surface: 252.396  Hydrophilic surface: 148.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02615422
PEAKDALE-ZINC01742747