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KEYORGANICS-ZINC01397382

 MMsINC code: MMs02104038
Type: Neutral
Formula: C11H9F3N5+
SMILES:   FC(F)(F)c1cc2[nH]c([nH+]c2cc1)Cn1ncnc1
InChI:   InChI=1/C11H8F3N5/c12-11(13,14)7-1-2-8-9(3-7)18-10(17-8)4-19-6-15-5-16-19/h1-3,5-6H,4H2,(H,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.222 g/mol  logS: -2.92897  SlogP: 2.2185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230327  Sterimol/B1: 2.79358  Sterimol/B2: 2.94279  Sterimol/B3: 3.0332
  Sterimol/B4: 5.24587  Sterimol/L: 14.192 
 
 Surface and Volume Properties
  Accessible surface: 449.074  Positive charged surface: 262.087  Negative charged surface: 186.987  Volume: 215.125
  Hydrophobic surface: 212.96  Hydrophilic surface: 236.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02104039
KEYORGANICS-ZINC01397382