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


NCID-ZINC05665006

 MMsINC code: MMs02485539
Type: Ionized
Formula: C13H11ClN3O7-
SMILES:   ClC1=NOC(C1)C(NC(OCc1ccc([N+](=O)[O-])cc1)=O)C(=O)[O-]
InChI:   InChI=1/C13H12ClN3O7/c14-10-5-9(24-16-10)11(12(18)19)15-13(20)23-6-7-1-3-8(4-2-7)17(21)22/h1-4,9,11H,5-6H2,(H,15,20)(H,18,19)/p-1/t9-,11+/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)=43.2815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.698 g/mol  logS: -4.06525  SlogP: 0.5471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865201  Sterimol/B1: 3.58744  Sterimol/B2: 3.95158  Sterimol/B3: 4.32236
  Sterimol/B4: 6.02136  Sterimol/L: 16.1216 
 
 Surface and Volume Properties
  Accessible surface: 570.772  Positive charged surface: 218.791  Negative charged surface: 351.982  Volume: 279.125
  Hydrophobic surface: 231.024  Hydrophilic surface: 339.748
 
 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:


MMs02485538
NCID-ZINC05665006