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NCID-ZINC01761933

 MMsINC code: MMs02367850
Type: Tautomer
Formula: C6H4F3N4+
SMILES:   FC(F)(F)c1[nH+]c2nccnc2[nH]1
InChI:   InChI=1/C6H3F3N4/c7-6(8,9)5-12-3-4(13-5)11-2-1-10-3/h1-2H,(H,10,11,12,13)/p+1

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Potential Energy
Epot(MMFF94)=54.3786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.12 g/mol  logS: -2.6264  SlogP: 1.1023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228819  Sterimol/B1: 2.58717  Sterimol/B2: 2.58757  Sterimol/B3: 2.6634
  Sterimol/B4: 4.05996  Sterimol/L: 10.3201 
 
 Surface and Volume Properties
  Accessible surface: 331.247  Positive charged surface: 183.406  Negative charged surface: 147.841  Volume: 136.5
  Hydrophobic surface: 96.0639  Hydrophilic surface: 235.1831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02367849
NCID-ZINC01761933