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


ASINEX-ZINC03062016

 MMsINC code: MMs00284952
Type: Tautomer
Formula: C13H17N3O4
SMILES:   Oc1ccccc1\C=N\NC(=O)\C=C(/O)\NCCOC
InChI:   InChI=1/C13H17N3O4/c1-20-7-6-14-12(18)8-13(19)16-15-9-10-4-2-3-5-11(10)17/h2-5,8-9,14,17-18H,6-7H2,1H3,(H,16,19)/b12-8-,15-9+

Download   format file 
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)=61.6932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.296 g/mol  logS: -1.55374  SlogP: 0.4777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00925784  Sterimol/B1: 2.39891  Sterimol/B2: 2.83611  Sterimol/B3: 3.4588
  Sterimol/B4: 4.96788  Sterimol/L: 19.6994 
 
 Surface and Volume Properties
  Accessible surface: 551.95  Positive charged surface: 405.214  Negative charged surface: 146.736  Volume: 261.75
  Hydrophobic surface: 391.172  Hydrophilic surface: 160.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:  
   
Parent related molecule:


MMs00284950
ASINEX-ZINC03062016