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


PUBCHEM-ZINC05511828

 MMsINC code: MMs03292436
Type: Neutral
Formula: C12H6ClN3O5
SMILES:   ClC1=C\C(=N\c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])\C=CC1=O
InChI:   InChI=1/C12H6ClN3O5/c13-9-5-7(1-4-12(9)17)14-10-3-2-8(15(18)19)6-11(10)16(20)21/h1-6H/b14-7+

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)=93.8368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.649 g/mol  logS: -5.74364  SlogP: 2.946  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0628248  Sterimol/B1: 2.31044  Sterimol/B2: 2.76083  Sterimol/B3: 3.76241
  Sterimol/B4: 6.48874  Sterimol/L: 14.8997 
 
 Surface and Volume Properties
  Accessible surface: 473.843  Positive charged surface: 139.906  Negative charged surface: 333.937  Volume: 234.125
  Hydrophobic surface: 265.306  Hydrophilic surface: 208.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.