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APOLLO-ZINC00162191

 MMsINC code: MMs00046560
Type: Neutral
Formula: C10H8F3N2+
SMILES:   FC(F)(F)c1ccc(-n2cc[nH+]c2)cc1
InChI:   InChI=1/C10H7F3N2/c11-10(12,13)8-1-3-9(4-2-8)15-6-5-14-7-15/h1-7H/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.182 g/mol  logS: -2.73913  SlogP: 2.6217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116054  Sterimol/B1: 2.12719  Sterimol/B2: 2.44296  Sterimol/B3: 2.78048
  Sterimol/B4: 4.86899  Sterimol/L: 12.4354 
 
 Surface and Volume Properties
  Accessible surface: 383.12  Positive charged surface: 220.138  Negative charged surface: 162.982  Volume: 178
  Hydrophobic surface: 166.995  Hydrophilic surface: 216.125
 
 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


MMs00046561
APOLLO-ZINC00162191