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PUBCHEM-ZINC06204040

 MMsINC code: MMs03611632
Type: Neutral
Formula: C12H11F3N2O
SMILES:   FC(F)(F)c1nn(C)c(c1)-c1cc(ccc1O)C
InChI:   InChI=1/C12H11F3N2O/c1-7-3-4-10(18)8(5-7)9-6-11(12(13,14)15)16-17(9)2/h3-6,18H,1-2H3

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Potential Energy
Epot(MMFF94)=73.3005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.227 g/mol  logS: -3.43155  SlogP: 3.79062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103049  Sterimol/B1: 2.55771  Sterimol/B2: 3.37244  Sterimol/B3: 4.15414
  Sterimol/B4: 5.59307  Sterimol/L: 13.0693 
 
 Surface and Volume Properties
  Accessible surface: 449.803  Positive charged surface: 232.336  Negative charged surface: 217.466  Volume: 218.875
  Hydrophobic surface: 277.982  Hydrophilic surface: 171.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.