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


CHEMBRIDGE-ZINC04872756

 MMsINC code: MMs00808137
Type: Neutral
Formula: C15H11BrN2O4
SMILES:   Brc1cc(NC(=O)\C=C\c2cc([N+](=O)[O-])ccc2O)ccc1
InChI:   InChI=1/C15H11BrN2O4/c16-11-2-1-3-12(9-11)17-15(20)7-4-10-8-13(18(21)22)5-6-14(10)19/h1-9,19H,(H,17,20)/b7-4+

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)=86.0566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.167 g/mol  logS: -5.37936  SlogP: 3.7148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010186  Sterimol/B1: 2.097  Sterimol/B2: 3.61957  Sterimol/B3: 3.93659
  Sterimol/B4: 6.03368  Sterimol/L: 16.5361 
 
 Surface and Volume Properties
  Accessible surface: 553.092  Positive charged surface: 213.636  Negative charged surface: 339.457  Volume: 283.625
  Hydrophobic surface: 379.764  Hydrophilic surface: 173.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.