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CHEMBLOCK-ZINC00032765

 MMsINC code: MMs00485883
Type: Neutral
Formula: C14H10F3N2+
SMILES:   FC(F)(F)c1cc(ccc1)-c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C14H9F3N2/c15-14(16,17)10-5-3-4-9(8-10)13-18-11-6-1-2-7-12(11)19-13/h1-8H,(H,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.242 g/mol  logS: -5.5224  SlogP: 3.9793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237354  Sterimol/B1: 2.35101  Sterimol/B2: 2.82453  Sterimol/B3: 4.10155
  Sterimol/B4: 4.34729  Sterimol/L: 14.2481 
 
 Surface and Volume Properties
  Accessible surface: 451.872  Positive charged surface: 214.734  Negative charged surface: 237.138  Volume: 226.5
  Hydrophobic surface: 287.32  Hydrophilic surface: 164.552
 
 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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Ions/Tautomers related molecules


MMs00485884
CHEMBLOCK-ZINC00032765