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CHEMBLOCK-ZINC01235036

 MMsINC code: MMs00517783
Type: Neutral
Formula: C14H10F3N2+
SMILES:   FC(F)(F)c1ccc(cc1)-c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C14H9F3N2/c15-14(16,17)10-7-5-9(6-8-10)13-18-11-3-1-2-4-12(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)=49.1689 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: 0.0180963  Sterimol/B1: 2.33648  Sterimol/B2: 2.86264  Sterimol/B3: 3.25515
  Sterimol/B4: 4.6249  Sterimol/L: 14.7086 
 
 Surface and Volume Properties
  Accessible surface: 456.274  Positive charged surface: 214.581  Negative charged surface: 241.693  Volume: 227.25
  Hydrophobic surface: 292.607  Hydrophilic surface: 163.667
 
 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


MMs00517784
CHEMBLOCK-ZINC01235036