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NCID-ZINC01647666

MMsINC code: MMs02288094

Type: Neutral
Formula: C22H15F3N2O2
SMILES:   FC(F)(F)c1cc2nc(-c3ccccc3)c(Oc3ccc(OC)cc3)nc2cc1
InChI:   InChI=1/C22H15F3N2O2/c1-28-16-8-10-17(11-9-16)29-21-20(14-5-3-2-4-6-14)26-19-13-15(22(23,24)25)7-12-18(19)27-21/h2-13H,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=140.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.368 g/mol  logS: -6.28016  SlogP: 6.428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629864  Sterimol/B1: 2.91055  Sterimol/B2: 4.40128  Sterimol/B3: 4.93304
  Sterimol/B4: 9.53577  Sterimol/L: 16.3149 
 
 Surface and Volume Properties
  Accessible surface: 639.341  Positive charged surface: 331.118  Negative charged surface: 304.076  Volume: 346.5
  Hydrophobic surface: 490.437  Hydrophilic surface: 148.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.