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PUBCHEM-ZINC01442836

 MMsINC code: MMs02806129
Type: Neutral
Formula: C8H7F3N2
SMILES:   FC(F)(F)c1ccccc1C(N)=N
InChI:   InChI=1/C8H7F3N2/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H3,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.152 g/mol  logS: -2.89431  SlogP: 2.30097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136605  Sterimol/B1: 2.62655  Sterimol/B2: 2.88855  Sterimol/B3: 3.11575
  Sterimol/B4: 5.74609  Sterimol/L: 9.78251 
 
 Surface and Volume Properties
  Accessible surface: 335.162  Positive charged surface: 152.451  Negative charged surface: 182.71  Volume: 150.5
  Hydrophobic surface: 149.036  Hydrophilic surface: 186.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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


MMs02806130
PUBCHEM-ZINC01442836