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


PUBCHEM-ZINC05698684

MMsINC code: MMs03352124

Type: Neutral
Formula: C17H12BrNO2
SMILES:   Brc1ccc(cc1)\C=C\1/N=C(OC/1=O)c1ccc(cc1)C
InChI:   InChI=1/C17H12BrNO2/c1-11-2-6-13(7-3-11)16-19-15(17(20)21-16)10-12-4-8-14(18)9-5-12/h2-10H,1H3/b15-10+

Download   format file 
Drug Similarity  |  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)=83.9472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.192 g/mol  logS: -6.62132  SlogP: 4.10202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144261  Sterimol/B1: 2.63591  Sterimol/B2: 2.71812  Sterimol/B3: 3.71209
  Sterimol/B4: 3.76649  Sterimol/L: 18.6357 
 
 Surface and Volume Properties
  Accessible surface: 542.819  Positive charged surface: 252.632  Negative charged surface: 290.188  Volume: 284.5
  Hydrophobic surface: 477.517  Hydrophilic surface: 65.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.