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IBS-ZINC02338258

 MMsINC code: MMs01836491
Type: Neutral
Formula: C12H14F3N3O3
SMILES:   FC(F)(F)C(Nc1nccc(c1)C)(NC(=O)C)C(OC)=O
InChI:   InChI=1/C12H14F3N3O3/c1-7-4-5-16-9(6-7)18-11(10(20)21-3,12(13,14)15)17-8(2)19/h4-6H,1-3H3,(H,16,18)(H,17,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=103.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.256 g/mol  logS: -2.43543  SlogP: 1.78952  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.382964  Sterimol/B1: 2.20864  Sterimol/B2: 4.43966  Sterimol/B3: 4.97755
  Sterimol/B4: 6.69346  Sterimol/L: 11.2714 
 
 Surface and Volume Properties
  Accessible surface: 479.853  Positive charged surface: 287.724  Negative charged surface: 192.129  Volume: 251
  Hydrophobic surface: 319.367  Hydrophilic surface: 160.486
 
 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.