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


ENAMINE-ZINC06651551

MMsINC code: MMs01692281

Type: Tautomer
Formula: C19H15ClN2O4
SMILES:   Clc1n(nc(C)c1\C=C\C(\O)=C\1/C(=O)C=C(OC/1=O)C)-c1ccccc1
InChI:   InChI=1/C19H15ClN2O4/c1-11-10-16(24)17(19(25)26-11)15(23)9-8-14-12(2)21-22(18(14)20)13-6-4-3-5-7-13/h3-10,23H,1-2H3/b9-8+,17-15+

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)=123.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.792 g/mol  logS: -5.3539  SlogP: 3.68912  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0558791  Sterimol/B1: 2.20509  Sterimol/B2: 2.44481  Sterimol/B3: 4.44467
  Sterimol/B4: 8.5746  Sterimol/L: 17.293 
 
 Surface and Volume Properties
  Accessible surface: 614.724  Positive charged surface: 307.555  Negative charged surface: 307.169  Volume: 327.25
  Hydrophobic surface: 481.403  Hydrophilic surface: 133.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs01692280
ENAMINE-ZINC06651551