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OAKWOOD-ZINC02540037

 MMsINC code: MMs02545581
Type: Neutral
Formula: C6H5F3N2
SMILES:   FC(F)(F)c1cccnc1N
InChI:   InChI=1/C6H5F3N2/c7-6(8,9)4-2-1-3-11-5(4)10/h1-3H,(H2,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3248 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: 0.0481981  Sterimol/B1: 2.63692  Sterimol/B2: 2.63922  Sterimol/B3: 3.39151
  Sterimol/B4: 4.59326  Sterimol/L: 8.43172 
 
 Surface and Volume Properties
  Accessible surface: 296.713  Positive charged surface: 141.395  Negative charged surface: 155.317  Volume: 122.625
  Hydrophobic surface: 126.109  Hydrophilic surface: 170.604
 
 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


MMs02545582
OAKWOOD-ZINC02540037