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PUBCHEM-ZINC02004100

 MMsINC code: MMs02845140
Type: Neutral
Formula: C15H15F3N2O2
SMILES:   FC(F)(F)Oc1ccc(cc1)C(O)(C(C)C)c1cncnc1
InChI:   InChI=1/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=89.3237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.291 g/mol  logS: -3.74674  SlogP: 3.9985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214681  Sterimol/B1: 2.49497  Sterimol/B2: 3.37832  Sterimol/B3: 4.9753
  Sterimol/B4: 7.24034  Sterimol/L: 13.035 
 
 Surface and Volume Properties
  Accessible surface: 487.45  Positive charged surface: 258.982  Negative charged surface: 228.468  Volume: 268.375
  Hydrophobic surface: 248.727  Hydrophilic surface: 238.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.