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


NCID-ZINC01666478

 MMsINC code: MMs02302680
Type: Neutral
Formula: C5H3BrN2O4
SMILES:   BrC=1C(=O)NC(=O)NC=1C(O)=O
InChI:   InChI=1/C5H3BrN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)

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)=-0.757928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.993 g/mol  logS: -1.86677  SlogP: -0.3742  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.79028e-07  Sterimol/B1: 2.15855  Sterimol/B2: 2.17345  Sterimol/B3: 3.8902
  Sterimol/B4: 5.34765  Sterimol/L: 9.52524 
 
 Surface and Volume Properties
  Accessible surface: 317.723  Positive charged surface: 137.73  Negative charged surface: 179.993  Volume: 143.625
  Hydrophobic surface: 89.6304  Hydrophilic surface: 228.0926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02302681
NCID-ZINC01666478