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


CHEMDIV-ZINC06939943

 MMsINC code: MMs01065837
Type: Neutral
Formula: C19H15FN4O2
SMILES:   Fc1ccc(-n2ncc(C(=O)NCc3occc3)c2-n2cccc2)cc1
InChI:   InChI=1/C19H15FN4O2/c20-14-5-7-15(8-6-14)24-19(23-9-1-2-10-23)17(13-22-24)18(25)21-12-16-4-3-11-26-16/h1-11,13H,12H2,(H,21,25)

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)=77.3047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.353 g/mol  logS: -3.97172  SlogP: 3.5915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371932  Sterimol/B1: 2.6454  Sterimol/B2: 2.99271  Sterimol/B3: 3.9713
  Sterimol/B4: 7.71242  Sterimol/L: 17.944 
 
 Surface and Volume Properties
  Accessible surface: 593.797  Positive charged surface: 308.88  Negative charged surface: 284.917  Volume: 319.25
  Hydrophobic surface: 507.452  Hydrophilic surface: 86.345
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.