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


PUBCHEM-ZINC05526748

 MMsINC code: MMs03297768
Type: Neutral
Formula: C14H13BrN2O4
SMILES:   Brc1oc(cc1)C(=O)N\N=C\c1ccc(OC)cc1OC
InChI:   InChI=1/C14H13BrN2O4/c1-19-10-4-3-9(12(7-10)20-2)8-16-17-14(18)11-5-6-13(15)21-11/h3-8H,1-2H3,(H,17,18)/b16-8+

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)=91.2787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.172 g/mol  logS: -4.79213  SlogP: 2.8232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00485864  Sterimol/B1: 2.37493  Sterimol/B2: 2.37544  Sterimol/B3: 4.24264
  Sterimol/B4: 5.78574  Sterimol/L: 18.6186 
 
 Surface and Volume Properties
  Accessible surface: 567.438  Positive charged surface: 340.94  Negative charged surface: 226.499  Volume: 285.375
  Hydrophobic surface: 474.764  Hydrophilic surface: 92.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.