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


ASINEX-ZINC04131868

 MMsINC code: MMs00308273
Type: Neutral
Formula: C17H16N2O3
SMILES:   O(C)c1cc(-c2n[nH]c(c2)-c2ccc(OC)cc2)c(O)cc1
InChI:   InChI=1/C17H16N2O3/c1-21-12-5-3-11(4-6-12)15-10-16(19-18-15)14-9-13(22-2)7-8-17(14)20/h3-10,20H,1-2H3,(H,18,19)

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)=92.6135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -4.35009  SlogP: 3.4665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00464125  Sterimol/B1: 2.37744  Sterimol/B2: 2.38591  Sterimol/B3: 3.15926
  Sterimol/B4: 5.70983  Sterimol/L: 19.1543 
 
 Surface and Volume Properties
  Accessible surface: 545.453  Positive charged surface: 359.693  Negative charged surface: 185.76  Volume: 284.25
  Hydrophobic surface: 426.407  Hydrophilic surface: 119.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.