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


PUBCHEM-ZINC05590680

 MMsINC code: MMs03315614
Type: Neutral
Formula: C16H10Br2N2O
SMILES:   Brc1c2c(nccc2)c(NC(=O)c2ccc(Br)cc2)cc1
InChI:   InChI=1/C16H10Br2N2O/c17-11-5-3-10(4-6-11)16(21)20-14-8-7-13(18)12-2-1-9-19-15(12)14/h1-9H,(H,20,21)

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)=90.0862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.077 g/mol  logS: -6.12419  SlogP: 5.0121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116253  Sterimol/B1: 2.28486  Sterimol/B2: 2.82808  Sterimol/B3: 3.01376
  Sterimol/B4: 6.93576  Sterimol/L: 16.7465 
 
 Surface and Volume Properties
  Accessible surface: 540.35  Positive charged surface: 213.267  Negative charged surface: 321.547  Volume: 294.5
  Hydrophobic surface: 490.231  Hydrophilic surface: 50.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.