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IFLAB-ZINC00086929

 MMsINC code: MMs01973519
Type: Tautomer
Formula: C8H5F4N2+
SMILES:   Fc1c(F)c(F)c2[nH+]c([nH]c2c1F)C
InChI:   InChI=1/C8H4F4N2/c1-2-13-7-5(11)3(9)4(10)6(12)8(7)14-2/h1H3,(H,13,14)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.134 g/mol  logS: -2.9524  SlogP: 1.84682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144728  Sterimol/B1: 2.09842  Sterimol/B2: 2.52772  Sterimol/B3: 4.26999
  Sterimol/B4: 4.27084  Sterimol/L: 10.6158 
 
 Surface and Volume Properties
  Accessible surface: 342.267  Positive charged surface: 180.21  Negative charged surface: 162.057  Volume: 148
  Hydrophobic surface: 241.873  Hydrophilic surface: 100.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs01973518
IFLAB-ZINC00086929