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PUBCHEM-ZINC05139145

 MMsINC code: MMs03211142
Type: Neutral
Formula: C13H18F3N3O2
SMILES:   FC(F)(F)c1cc(N)c(N(CCC)CCC)c([N+](=O)[O-])c1
InChI:   InChI=1/C13H18F3N3O2/c1-3-5-18(6-4-2)12-10(17)7-9(13(14,15)16)8-11(12)19(20)21/h7-8H,3-6,17H2,1-2H3

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Potential Energy
Epot(MMFF94)=149.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.3 g/mol  logS: -3.93791  SlogP: 4.1337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276333  Sterimol/B1: 2.35565  Sterimol/B2: 4.48716  Sterimol/B3: 5.17206
  Sterimol/B4: 8.49454  Sterimol/L: 13.1439 
 
 Surface and Volume Properties
  Accessible surface: 503.965  Positive charged surface: 257.35  Negative charged surface: 246.615  Volume: 265.75
  Hydrophobic surface: 251.023  Hydrophilic surface: 252.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.