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MAYBRIDGE-ZINC04324289

 MMsINC code: MMs02166482
Type: Neutral
Formula: C16H18F3N3O3
SMILES:   FC(F)(F)c1ccc(nc1)N1CCN(CC1)C(=O)C1CCC1C(O)=O
InChI:   InChI=1/C16H18F3N3O3/c17-16(18,19)10-1-4-13(20-9-10)21-5-7-22(8-6-21)14(23)11-2-3-12(11)15(24)25/h1,4,9,11-12H,2-3,5-8H2,(H,24,25)/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=96.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.332 g/mol  logS: -1.69856  SlogP: 2.1713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654393  Sterimol/B1: 2.78193  Sterimol/B2: 3.01662  Sterimol/B3: 4.33936
  Sterimol/B4: 5.35574  Sterimol/L: 18.1385 
 
 Surface and Volume Properties
  Accessible surface: 565.284  Positive charged surface: 252.264  Negative charged surface: 207.188  Volume: 300.5
  Hydrophobic surface: 323.18  Hydrophilic surface: 242.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02166483
MAYBRIDGE-ZINC04324289