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CHEMBLOCK-ZINC02335620

 MMsINC code: MMs00531230
Type: Neutral
Formula: C13H16F3N3O4
SMILES:   FC(F)(F)C(Nc1ncc(cc1)C)(NC(OCC)=O)C(OC)=O
InChI:   InChI=1/C13H16F3N3O4/c1-4-23-11(21)19-12(10(20)22-3,13(14,15)16)18-9-6-5-8(2)7-17-9/h5-7H,4H2,1-3H3,(H,17,18)(H,19,21)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=75.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.282 g/mol  logS: -2.51865  SlogP: 2.39952  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.202862  Sterimol/B1: 2.04766  Sterimol/B2: 3.99204  Sterimol/B3: 4.81764
  Sterimol/B4: 9.25316  Sterimol/L: 13.6106 
 
 Surface and Volume Properties
  Accessible surface: 551.438  Positive charged surface: 357.457  Negative charged surface: 193.981  Volume: 277.875
  Hydrophobic surface: 361.804  Hydrophilic surface: 189.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.