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ENAMINE-ZINC03242190

 MMsINC code: MMs01325479
Type: Neutral
Formula: C15H12F3N2+
SMILES:   FC(F)(F)c1cc(ccc1)Cc1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C15H11F3N2/c16-15(17,18)11-5-3-4-10(8-11)9-14-19-12-6-1-2-7-13(12)20-14/h1-8H,9H2,(H,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.269 g/mol  logS: -4.47149  SlogP: 3.90307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149512  Sterimol/B1: 3.41998  Sterimol/B2: 3.63078  Sterimol/B3: 4.24144
  Sterimol/B4: 5.05094  Sterimol/L: 13.7271 
 
 Surface and Volume Properties
  Accessible surface: 484.531  Positive charged surface: 248.75  Negative charged surface: 235.781  Volume: 244.25
  Hydrophobic surface: 322.844  Hydrophilic surface: 161.687
 
 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


MMs01325480
ENAMINE-ZINC03242190