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ALFAAESAR-ZINC00153745

 MMsINC code: MMs00019961
Type: Neutral
Formula: C6H5F3N2
SMILES:   FC(F)(F)c1ccc(nc1)N
InChI:   InChI=1/C6H5F3N2/c7-6(8,9)4-1-2-5(10)11-3-4/h1-3H,(H2,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.114 g/mol  logS: -1.21543  SlogP: 1.9941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331083  Sterimol/B1: 2.15671  Sterimol/B2: 2.44532  Sterimol/B3: 2.8137
  Sterimol/B4: 4.79135  Sterimol/L: 9.55188 
 
 Surface and Volume Properties
  Accessible surface: 301.901  Positive charged surface: 141.578  Negative charged surface: 160.323  Volume: 123.875
  Hydrophobic surface: 107.874  Hydrophilic surface: 194.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00019962
ALFAAESAR-ZINC00153745