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MAYBRIDGE-ZINC00165449

 MMsINC code: MMs02144993
Type: Neutral
Formula: C11H12F3N3O
SMILES:   FC(F)(F)C=1Nc2n(nc(c2)C(C)(C)C)C(=O)C=1
InChI:   InChI=1/C11H12F3N3O/c1-10(2,3)6-4-8-15-7(11(12,13)14)5-9(18)17(8)16-6/h4-5,15H,1-3H3

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Potential Energy
Epot(MMFF94)=87.8995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.231 g/mol  logS: -2.93186  SlogP: 3.1124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750747  Sterimol/B1: 2.21218  Sterimol/B2: 3.07554  Sterimol/B3: 4.89191
  Sterimol/B4: 5.21303  Sterimol/L: 13.0975 
 
 Surface and Volume Properties
  Accessible surface: 439.845  Positive charged surface: 196.584  Negative charged surface: 243.261  Volume: 215.25
  Hydrophobic surface: 201.058  Hydrophilic surface: 238.787
 
 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.