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ASINEX-ZINC00825509

 MMsINC code: MMs00182750
Type: Neutral
Formula: C13H12F3N3O2
SMILES:   FC(F)(F)c1nn(CC(=O)Nc2cc(O)ccc2)c(c1)C
InChI:   InChI=1/C13H12F3N3O2/c1-8-5-11(13(14,15)16)18-19(8)7-12(21)17-9-3-2-4-10(20)6-9/h2-6,20H,7H2,1H3,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.252 g/mol  logS: -2.87227  SlogP: 3.13252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788225  Sterimol/B1: 2.15461  Sterimol/B2: 2.27703  Sterimol/B3: 5.05404
  Sterimol/B4: 6.67515  Sterimol/L: 15.5295 
 
 Surface and Volume Properties
  Accessible surface: 511.419  Positive charged surface: 254.387  Negative charged surface: 257.032  Volume: 248.375
  Hydrophobic surface: 295.532  Hydrophilic surface: 215.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.