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ASINEX-ZINC00318508

 MMsINC code: MMs00117635
Type: Neutral
Formula: C18H13F3N2O2
SMILES:   FC(F)(F)c1cc(NC(=O)c2c(noc2C)-c2ccccc2)ccc1
InChI:   InChI=1/C18H13F3N2O2/c1-11-15(16(23-25-11)12-6-3-2-4-7-12)17(24)22-14-9-5-8-13(10-14)18(19,20)21/h2-10H,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.308 g/mol  logS: -5.76634  SlogP: 5.23262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10455  Sterimol/B1: 2.46284  Sterimol/B2: 3.25178  Sterimol/B3: 4.74279
  Sterimol/B4: 9.26741  Sterimol/L: 14.7513 
 
 Surface and Volume Properties
  Accessible surface: 559.763  Positive charged surface: 224.958  Negative charged surface: 334.805  Volume: 297.125
  Hydrophobic surface: 395.43  Hydrophilic surface: 164.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.