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


NANOSIN-ZINC01881846

 MMsINC code: MMs02199567
Type: Neutral
Formula: C14H17Cl2N2O3+
SMILES:   Clc1cc2n(CCO)c([n+](c2cc1Cl)CCOC(=O)C)C
InChI:   InChI=1/C14H17Cl2N2O3/c1-9-17(3-5-19)13-7-11(15)12(16)8-14(13)18(9)4-6-21-10(2)20/h7-8,19H,3-6H2,1-2H3/q+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)=51.5672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.207 g/mol  logS: -3.24207  SlogP: 2.63222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561299  Sterimol/B1: 2.07049  Sterimol/B2: 3.01949  Sterimol/B3: 3.62671
  Sterimol/B4: 9.66036  Sterimol/L: 15.3608 
 
 Surface and Volume Properties
  Accessible surface: 556.837  Positive charged surface: 307.773  Negative charged surface: 249.064  Volume: 291.375
  Hydrophobic surface: 425.238  Hydrophilic surface: 131.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.