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KEYORGANICS-ZINC01406563

 MMsINC code: MMs02109508
Type: Neutral
Formula: C18H14F3N4+
SMILES:   FC(F)(F)c1ccc(cc1)Cn1c2c([nH+]c1-c1n[nH]cc1)cccc2
InChI:   InChI=1/C18H13F3N4/c19-18(20,21)13-7-5-12(6-8-13)11-25-16-4-2-1-3-14(16)23-17(25)15-9-10-22-24-15/h1-10H,11H2,(H,22,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.332 g/mol  logS: -5.58915  SlogP: 4.4905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176419  Sterimol/B1: 3.03748  Sterimol/B2: 3.50105  Sterimol/B3: 4.63081
  Sterimol/B4: 7.31598  Sterimol/L: 13.9237 
 
 Surface and Volume Properties
  Accessible surface: 543.682  Positive charged surface: 273.336  Negative charged surface: 270.345  Volume: 300
  Hydrophobic surface: 326.835  Hydrophilic surface: 216.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02109509
KEYORGANICS-ZINC01406563