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PUBCHEM-ZINC05355252

 MMsINC code: MMs03246750
Type: Neutral
Formula: C14H16F3N3O
SMILES:   FC(F)(F)c1ccc(nc1)N(NC=1CC(CC(=O)C=1)C)C
InChI:   InChI=1/C14H16F3N3O/c1-9-5-11(7-12(21)6-9)19-20(2)13-4-3-10(8-18-13)14(15,16)17/h3-4,7-9,19H,5-6H2,1-2H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=70.0723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.296 g/mol  logS: -2.4147  SlogP: 3.2356  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0986283  Sterimol/B1: 2.98071  Sterimol/B2: 3.09673  Sterimol/B3: 4.9826
  Sterimol/B4: 6.31183  Sterimol/L: 14.4282 
 
 Surface and Volume Properties
  Accessible surface: 510.927  Positive charged surface: 298.013  Negative charged surface: 212.914  Volume: 259.125
  Hydrophobic surface: 307.365  Hydrophilic surface: 203.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.