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NCID-ZINC04726700

 MMsINC code: MMs02398618
Type: Neutral
Formula: C8H9F3N5+
SMILES:   FC(F)(F)c1nc(NCC)c2[nH]c[nH+]c2n1
InChI:   InChI=1/C8H8F3N5/c1-2-12-5-4-6(14-3-13-4)16-7(15-5)8(9,10)11/h3H,2H2,1H3,(H2,12,13,14,15,16)/p+1

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Potential Energy
Epot(MMFF94)=34.9334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.189 g/mol  logS: -2.77085  SlogP: 1.5341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338854  Sterimol/B1: 2.37736  Sterimol/B2: 2.76616  Sterimol/B3: 4.85287
  Sterimol/B4: 5.67958  Sterimol/L: 11.5863 
 
 Surface and Volume Properties
  Accessible surface: 414.238  Positive charged surface: 263.912  Negative charged surface: 150.326  Volume: 181.375
  Hydrophobic surface: 119.163  Hydrophilic surface: 295.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs02398619
NCID-ZINC04726700