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MAYBRIDGE-ZINC00081307

 MMsINC code: MMs02128916
Type: Neutral
Formula: C13H12F3N3O2
SMILES:   FC(F)(F)c1oc(nn1)-c1cc(C)c(NC(=O)CC)cc1
InChI:   InChI=1/C13H12F3N3O2/c1-3-10(20)17-9-5-4-8(6-7(9)2)11-18-19-12(21-11)13(14,15)16/h4-6H,3H2,1-2H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=78.0117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.252 g/mol  logS: -4.81197  SlogP: 3.72382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177908  Sterimol/B1: 2.29461  Sterimol/B2: 2.53879  Sterimol/B3: 2.9863
  Sterimol/B4: 6.93505  Sterimol/L: 16.9393 
 
 Surface and Volume Properties
  Accessible surface: 510.599  Positive charged surface: 241.406  Negative charged surface: 269.193  Volume: 249.125
  Hydrophobic surface: 271.279  Hydrophilic surface: 239.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.