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


PUBCHEM-ZINC01087402

 MMsINC code: MMs02767140
Type: Neutral
Formula: C13H10Br2N2O3
SMILES:   Brc1cc(cc(Br)c1O)\C=N\NC(=O)c1oc(cc1)C
InChI:   InChI=1/C13H10Br2N2O3/c1-7-2-3-11(20-7)13(19)17-16-6-8-4-9(14)12(18)10(15)5-8/h2-6,18H,1H3,(H,17,19)/b16-6+

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)=69.9267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.042 g/mol  logS: -5.42194  SlogP: 3.58252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00366836  Sterimol/B1: 2.31736  Sterimol/B2: 2.51627  Sterimol/B3: 3.32953
  Sterimol/B4: 6.57802  Sterimol/L: 17.1276 
 
 Surface and Volume Properties
  Accessible surface: 571.127  Positive charged surface: 237.244  Negative charged surface: 333.882  Volume: 282.75
  Hydrophobic surface: 443.387  Hydrophilic surface: 127.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.