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


PUBCHEM-ZINC03797911

 MMsINC code: MMs03076497
Type: Neutral
Formula: C12H11BrCl2N2O4
SMILES:   Brc1nc2cc(Cl)c(Cl)cc2n1C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H11BrCl2N2O4/c13-12-16-6-1-4(14)5(15)2-7(6)17(12)11-10(20)9(19)8(3-18)21-11/h1-2,8-11,18-20H,3H2/t8-,9-,10-,11-/m1/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)=81.5552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.04 g/mol  logS: -4.42389  SlogP: 1.8126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927781  Sterimol/B1: 3.16482  Sterimol/B2: 3.71311  Sterimol/B3: 3.77627
  Sterimol/B4: 5.59208  Sterimol/L: 14.8519 
 
 Surface and Volume Properties
  Accessible surface: 517.701  Positive charged surface: 227.515  Negative charged surface: 290.185  Volume: 280.75
  Hydrophobic surface: 341.339  Hydrophilic surface: 176.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03076498
PUBCHEM-ZINC03797911