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NCID-ZINC01603810

 MMsINC code: MMs02256422
Type: Neutral
Formula: C6H5F3N5+
SMILES:   FC(F)(F)c1nc(nc2[nH+]c[nH]c12)N
InChI:   InChI=1/C6H4F3N5/c7-6(8,9)3-2-4(12-1-11-2)14-5(10)13-3/h1H,(H3,10,11,12,13,14)/p+1

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Potential Energy
Epot(MMFF94)=-10.6195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.135 g/mol  logS: -2.97964  SlogP: 0.6845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288401  Sterimol/B1: 2.58561  Sterimol/B2: 2.58651  Sterimol/B3: 3.05249
  Sterimol/B4: 6.03059  Sterimol/L: 10.1644 
 
 Surface and Volume Properties
  Accessible surface: 343.73  Positive charged surface: 207.057  Negative charged surface: 136.673  Volume: 145.75
  Hydrophobic surface: 22.8856  Hydrophilic surface: 320.8444
 
 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


MMs02256423
NCID-ZINC01603810