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


NCID-ZINC05371124

 MMsINC code: MMs02455904
Type: Ionized
Formula: C6H8ClN2O3-
SMILES:   ClC1=NOC(C1)(C(N)C(=O)[O-])C
InChI:   InChI=1/C6H9ClN2O3/c1-6(4(8)5(10)11)2-3(7)9-12-6/h4H,2,8H2,1H3,(H,10,11)/p-1/t4-,6+/m0/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)=47.4803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.594 g/mol  logS: -1.2763  SlogP: -1.2051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273891  Sterimol/B1: 1.96914  Sterimol/B2: 2.88745  Sterimol/B3: 3.71873
  Sterimol/B4: 6.18646  Sterimol/L: 9.47892 
 
 Surface and Volume Properties
  Accessible surface: 334.922  Positive charged surface: 144.325  Negative charged surface: 190.596  Volume: 153
  Hydrophobic surface: 97.4204  Hydrophilic surface: 237.5016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02455903
NCID-ZINC05371124