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NCID-ZINC01565054

 MMsINC code: MMs02226656
Type: Neutral
Formula: C6H5F6N2+
SMILES:   FC(F)(F)C1([NH2+]C=CC=N1)C(F)(F)F
InChI:   InChI=1/C6H4F6N2/c7-5(8,9)4(6(10,11)12)13-2-1-3-14-4/h1-3,13H/p+1

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Potential Energy
Epot(MMFF94)=58.2056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.108 g/mol  logS: -2.10376  SlogP: 1.8086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.400798  Sterimol/B1: 3.5498  Sterimol/B2: 3.55853  Sterimol/B3: 3.58878
  Sterimol/B4: 3.74543  Sterimol/L: 8.93695 
 
 Surface and Volume Properties
  Accessible surface: 316.682  Positive charged surface: 132.457  Negative charged surface: 184.224  Volume: 142.125
  Hydrophobic surface: 83.0486  Hydrophilic surface: 233.6334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs02226657
NCID-ZINC01565054