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


ANALYTICONDISCOVERY-ZINC03842094

 MMsINC code: MMs00028878
Type: Neutral
Formula: C21H18F3N5O4
SMILES:   FC(F)(F)c1cc(NC(OC2C3OCC(n4nnc(c4)-c4ncccc4)C3OC2)=O)ccc1
InChI:   InChI=1/C21H18F3N5O4/c22-21(23,24)12-4-3-5-13(8-12)26-20(30)33-17-11-32-18-16(10-31-19(17)18)29-9-15(27-28-29)14-6-1-2-7-25-14/h1-9,16-19H,10-11H2,(H,26,30)/t16-,17+,18+,19+/m0/s1

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)=119.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.4 g/mol  logS: -4.05379  SlogP: 3.7219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333031  Sterimol/B1: 2.9273  Sterimol/B2: 4.09717  Sterimol/B3: 5.2537
  Sterimol/B4: 6.07575  Sterimol/L: 22.4341 
 
 Surface and Volume Properties
  Accessible surface: 717.686  Positive charged surface: 398.439  Negative charged surface: 319.247  Volume: 383.875
  Hydrophobic surface: 466.339  Hydrophilic surface: 251.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.