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


IBS-ZINC00494956

 MMsINC code: MMs01739527
Type: Ionized
Formula: C12H8ClN2O5-
SMILES:   Clc1cc2N(C=C(C(=O)[O-])C(=O)c2cc1[N+](=O)[O-])CC
InChI:   InChI=1/C12H9ClN2O5/c1-2-14-5-7(12(17)18)11(16)6-3-10(15(19)20)8(13)4-9(6)14/h3-5H,2H2,1H3,(H,17,18)/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)=49.9638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.658 g/mol  logS: -4.15622  SlogP: 0.9046  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0677386  Sterimol/B1: 2.25661  Sterimol/B2: 2.46695  Sterimol/B3: 3.49196
  Sterimol/B4: 8.03933  Sterimol/L: 12.2752 
 
 Surface and Volume Properties
  Accessible surface: 458.448  Positive charged surface: 168.34  Negative charged surface: 290.108  Volume: 233.125
  Hydrophobic surface: 222.108  Hydrophilic surface: 236.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01739526
IBS-ZINC00494956