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


PUBCHEM-ZINC06472775

 MMsINC code: MMs03753155
Type: Neutral
Formula: C7H4BrNO4
SMILES:   Brc1ccc(nc1C(O)=O)C(O)=O
InChI:   InChI=1/C7H4BrNO4/c8-3-1-2-4(6(10)11)9-5(3)7(12)13/h1-2H,(H,10,11)(H,12,13)

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)=65.5804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.016 g/mol  logS: -1.46177  SlogP: 1.2405  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.75758e-07  Sterimol/B1: 2.16525  Sterimol/B2: 2.16675  Sterimol/B3: 2.56176
  Sterimol/B4: 6.19238  Sterimol/L: 10.4486 
 
 Surface and Volume Properties
  Accessible surface: 356.204  Positive charged surface: 154.676  Negative charged surface: 201.528  Volume: 162.875
  Hydrophobic surface: 149.389  Hydrophilic surface: 206.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03753156
PUBCHEM-ZINC06472775