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


ASINEX-ZINC00266265

 MMsINC code: MMs00103123
Type: Neutral
Formula: C12H12N2O4
SMILES:   o1nc(cc1C(=O)N)-c1cccc(OC)c1OC
InChI:   InChI=1/C12H12N2O4/c1-16-9-5-3-4-7(11(9)17-2)8-6-10(12(13)15)18-14-8/h3-6H,1-2H3,(H2,13,15)

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)=75.1468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.238 g/mol  logS: -2.93221  SlogP: 1.4577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190682  Sterimol/B1: 2.23718  Sterimol/B2: 3.03741  Sterimol/B3: 4.61332
  Sterimol/B4: 5.20401  Sterimol/L: 15.0837 
 
 Surface and Volume Properties
  Accessible surface: 457.21  Positive charged surface: 313.395  Negative charged surface: 143.815  Volume: 224.625
  Hydrophobic surface: 314.909  Hydrophilic surface: 142.301
 
 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.