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


NCID-ZINC01701734

 MMsINC code: MMs02331212
Type: Ionized
Formula: C11H14Cl2N3O4-
SMILES:   ClCCN(CCCl)C1=CN(CCC(=O)[O-])C(=O)NC1=O
InChI:   InChI=1/C11H15Cl2N3O4/c12-2-5-15(6-3-13)8-7-16(4-1-9(17)18)11(20)14-10(8)19/h7H,1-6H2,(H,17,18)(H,14,19,20)/p-1

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)=17.9259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.156 g/mol  logS: -1.93927  SlogP: -0.7008  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.197072  Sterimol/B1: 3.03361  Sterimol/B2: 4.60796  Sterimol/B3: 4.73197
  Sterimol/B4: 5.96137  Sterimol/L: 13.3555 
 
 Surface and Volume Properties
  Accessible surface: 523.09  Positive charged surface: 250.436  Negative charged surface: 272.654  Volume: 266.125
  Hydrophobic surface: 175.65  Hydrophilic surface: 347.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs02331211
NCID-ZINC01701734