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CHEMBLOCK-ZINC00078745

 MMsINC code: MMs00494444
Type: Neutral
Formula: C10H12F4N3+
SMILES:   FC(F)(F)C([NH2+]C)/C(/F)=N\Nc1ccccc1
InChI:   InChI=1/C10H11F4N3/c1-15-8(10(12,13)14)9(11)17-16-7-5-3-2-4-6-7/h2-6,8,15-16H,1H3/p+1/b17-9-/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=60.8677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.219 g/mol  logS: -2.743  SlogP: 1.9255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407184  Sterimol/B1: 2.52744  Sterimol/B2: 2.55163  Sterimol/B3: 3.94275
  Sterimol/B4: 5.87794  Sterimol/L: 13.289 
 
 Surface and Volume Properties
  Accessible surface: 440.08  Positive charged surface: 236.737  Negative charged surface: 203.343  Volume: 208.625
  Hydrophobic surface: 259.582  Hydrophilic surface: 180.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs00494445
CHEMBLOCK-ZINC00078745