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NCID-ZINC05606355

 MMsINC code: MMs02479739
Type: Neutral
Formula: C6H5F3N5+
SMILES:   FC(F)(F)c1nc(N)c2[nH]c[nH+]c2n1
InChI:   InChI=1/C6H4F3N5/c7-6(8,9)5-13-3(10)2-4(14-5)12-1-11-2/h1H,(H3,10,11,12,13,14)/p+1

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Potential Energy
Epot(MMFF94)=32.5296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.135 g/mol  logS: -2.36806  SlogP: 0.6845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238022  Sterimol/B1: 2.14763  Sterimol/B2: 2.76484  Sterimol/B3: 3.02047
  Sterimol/B4: 5.80305  Sterimol/L: 10.5751 
 
 Surface and Volume Properties
  Accessible surface: 346.167  Positive charged surface: 202.639  Negative charged surface: 143.528  Volume: 146.25
  Hydrophobic surface: 23.1287  Hydrophilic surface: 323.0383
 
 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


MMs02479740
NCID-ZINC05606355