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


ASINEX-ZINC04119383

 MMsINC code: MMs00305129
Type: Neutral
Formula: C9H12ClN3O3
SMILES:   Clc1cc([N+](=O)[O-])ccc1NCC(O)CN
InChI:   InChI=1/C9H12ClN3O3/c10-8-3-6(13(15)16)1-2-9(8)12-5-7(14)4-11/h1-3,7,12,14H,4-5,11H2/t7-/m1/s1

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)=73.5261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.666 g/mol  logS: -2.19468  SlogP: 0.9797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309149  Sterimol/B1: 2.48623  Sterimol/B2: 2.52475  Sterimol/B3: 3.2038
  Sterimol/B4: 6.38658  Sterimol/L: 14.9771 
 
 Surface and Volume Properties
  Accessible surface: 445.279  Positive charged surface: 227.661  Negative charged surface: 217.618  Volume: 208
  Hydrophobic surface: 245.848  Hydrophilic surface: 199.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00305130
ASINEX-ZINC04119383