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


CHEMBLOCK-ZINC04776553

 MMsINC code: MMs00579114
Type: Neutral
Formula: C11H12ClN3O4
SMILES:   Clc1ncc(cc1)C(=O)NCC(=O)NCC(OC)=O
InChI:   InChI=1/C11H12ClN3O4/c1-19-10(17)6-14-9(16)5-15-11(18)7-2-3-8(12)13-4-7/h2-4H,5-6H2,1H3,(H,14,16)(H,15,18)

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)=57.1886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.687 g/mol  logS: -1.89916  SlogP: -0.246  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00719853  Sterimol/B1: 2.37597  Sterimol/B2: 2.37599  Sterimol/B3: 3.88087
  Sterimol/B4: 3.97703  Sterimol/L: 19.1809 
 
 Surface and Volume Properties
  Accessible surface: 519.583  Positive charged surface: 313.989  Negative charged surface: 205.593  Volume: 243.5
  Hydrophobic surface: 347.635  Hydrophilic surface: 171.948
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.