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


CHEMBLOCK-ZINC04357762

 MMsINC code: MMs00548978
Type: Ionized
Formula: C15H8BrN2O3-
SMILES:   Brc1cc\2c(NC(=O)/C/2=N\c2ccccc2C(=O)[O-])cc1
InChI:   InChI=1/C15H9BrN2O3/c16-8-5-6-12-10(7-8)13(14(19)18-12)17-11-4-2-1-3-9(11)15(20)21/h1-7H,(H,20,21)(H,17,18,19)/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)=71.7264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.144 g/mol  logS: -5.27959  SlogP: 1.8855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141633  Sterimol/B1: 3.66565  Sterimol/B2: 4.28062  Sterimol/B3: 5.14672
  Sterimol/B4: 5.2688  Sterimol/L: 14.2796 
 
 Surface and Volume Properties
  Accessible surface: 493.783  Positive charged surface: 203.749  Negative charged surface: 290.034  Volume: 264.75
  Hydrophobic surface: 354.572  Hydrophilic surface: 139.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00548977
CHEMBLOCK-ZINC04357762