logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC03166523

 MMsINC code: MMs01292812
Type: Neutral
Formula: C18H16F3N3O2
SMILES:   FC(F)(F)c1cc(N2N=C(\N=C\c3cc(OC)c(O)cc3)CC2)ccc1
InChI:   InChI=1/C18H16F3N3O2/c1-26-16-9-12(5-6-15(16)25)11-22-17-7-8-24(23-17)14-4-2-3-13(10-14)18(19,20)21/h2-6,9-11,25H,7-8H2,1H3/b22-11+

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=101.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.339 g/mol  logS: -4.34031  SlogP: 4.3738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104374  Sterimol/B1: 2.38891  Sterimol/B2: 2.5693  Sterimol/B3: 2.70776
  Sterimol/B4: 8.43355  Sterimol/L: 17.3946 
 
 Surface and Volume Properties
  Accessible surface: 616.258  Positive charged surface: 361.363  Negative charged surface: 254.895  Volume: 316.75
  Hydrophobic surface: 408.966  Hydrophilic surface: 207.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.