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PUBCHEM-ZINC02784459

 MMsINC code: MMs02925477
Type: Neutral
Formula: C14H14F3N3
SMILES:   Fc1ccc(cc1)C1Nc2n(nc(c2)C)C(C1)C(F)F
InChI:   InChI=1/C14H14F3N3/c1-8-6-13-18-11(9-2-4-10(15)5-3-9)7-12(14(16)17)20(13)19-8/h2-6,11-12,14,18H,7H2,1H3/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=70.3433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.281 g/mol  logS: -3.07764  SlogP: 4.30462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233552  Sterimol/B1: 2.72988  Sterimol/B2: 3.71824  Sterimol/B3: 4.42052
  Sterimol/B4: 6.48423  Sterimol/L: 12.9808 
 
 Surface and Volume Properties
  Accessible surface: 472.626  Positive charged surface: 255.367  Negative charged surface: 217.259  Volume: 241.625
  Hydrophobic surface: 365.472  Hydrophilic surface: 107.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.