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


AURORAFEINCHEMIE-ZINC02406460

 MMsINC code: MMs00453128
Type: Neutral
Formula: C7H8Br2N2O5
SMILES:   BrC1(Br)C(O)N(CCC(O)=O)C(=O)NC1=O
InChI:   InChI=1/C7H8Br2N2O5/c8-7(9)4(14)10-6(16)11(5(7)15)2-1-3(12)13/h5,15H,1-2H2,(H,12,13)(H,10,14,16)/t5-/m0/s1

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)=-7.35204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.958 g/mol  logS: -1.83346  SlogP: 0.2373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161149  Sterimol/B1: 3.79987  Sterimol/B2: 4.17331  Sterimol/B3: 4.22878
  Sterimol/B4: 4.31815  Sterimol/L: 12.2603 
 
 Surface and Volume Properties
  Accessible surface: 417.881  Positive charged surface: 162.365  Negative charged surface: 255.516  Volume: 216
  Hydrophobic surface: 57.9667  Hydrophilic surface: 359.9143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00453129
AURORAFEINCHEMIE-ZINC02406460