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CHEMBRIDGE-ZINC04810376

 MMsINC code: MMs00788950
Type: Neutral
Formula: C10H9F3N3+
SMILES:   FC(F)(F)c1ccc(nc1)-n1cc[nH+]c1C
InChI:   InChI=1/C10H8F3N3/c1-7-14-4-5-16(7)9-3-2-8(6-15-9)10(11,12)13/h2-6H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.197 g/mol  logS: -1.78454  SlogP: 2.32512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188061  Sterimol/B1: 1.98865  Sterimol/B2: 2.39533  Sterimol/B3: 2.75703
  Sterimol/B4: 6.1351  Sterimol/L: 12.3675 
 
 Surface and Volume Properties
  Accessible surface: 404.117  Positive charged surface: 242.973  Negative charged surface: 161.144  Volume: 189.25
  Hydrophobic surface: 204.954  Hydrophilic surface: 199.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00788951
CHEMBRIDGE-ZINC04810376