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ENAMINE-ZINC00169762

 MMsINC code: MMs01226079
Type: Neutral
Formula: C9H7F3N3+
SMILES:   FC(F)(F)c1ccc(nc1)-n1cc[nH+]c1
InChI:   InChI=1/C9H6F3N3/c10-9(11,12)7-1-2-8(14-5-7)15-4-3-13-6-15/h1-6H/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.17 g/mol  logS: -1.79225  SlogP: 2.0167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119026  Sterimol/B1: 2.14855  Sterimol/B2: 2.44546  Sterimol/B3: 2.77285
  Sterimol/B4: 4.83977  Sterimol/L: 12.3157 
 
 Surface and Volume Properties
  Accessible surface: 380.875  Positive charged surface: 235.418  Negative charged surface: 145.457  Volume: 173.25
  Hydrophobic surface: 153.529  Hydrophilic surface: 227.346
 
 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


MMs01226080
ENAMINE-ZINC00169762