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


APOLLO-ZINC04262664

 MMsINC code: MMs00057153
Type: Ionized
Formula: C8H4BrN2O2-
SMILES:   Brc1cc2c([nH]nc2C(=O)[O-])cc1
InChI:   InChI=1/C8H5BrN2O2/c9-4-1-2-6-5(3-4)7(8(12)13)11-10-6/h1-3H,(H,10,11)(H,12,13)/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)=49.7637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.036 g/mol  logS: -3.14076  SlogP: 0.6889  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.01758e-08  Sterimol/B1: 2.16581  Sterimol/B2: 2.16619  Sterimol/B3: 4.26015
  Sterimol/B4: 4.97672  Sterimol/L: 10.9241 
 
 Surface and Volume Properties
  Accessible surface: 362.949  Positive charged surface: 118.69  Negative charged surface: 238.173  Volume: 168.5
  Hydrophobic surface: 215.159  Hydrophilic surface: 147.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00057152
APOLLO-ZINC04262664