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ALFAAESAR-ZINC02382279

MMsINC code: MMs00023000

Type: Neutral
Formula: C8H8F3N
SMILES:   FC(F)(F)c1cc(N)ccc1C
InChI:   InChI=1/C8H8F3N/c1-5-2-3-6(12)4-7(5)8(9,10)11/h2-4H,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=43.6755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.153 g/mol  logS: -2.63623  SlogP: 2.90752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460892  Sterimol/B1: 2.63254  Sterimol/B2: 2.6449  Sterimol/B3: 3.12876
  Sterimol/B4: 5.5413  Sterimol/L: 9.53758 
 
 Surface and Volume Properties
  Accessible surface: 330.61  Positive charged surface: 152.925  Negative charged surface: 177.684  Volume: 146.625
  Hydrophobic surface: 176.739  Hydrophilic surface: 153.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: no related molecules available.