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


PUBCHEM-ZINC00574906

 MMsINC code: MMs02707944
Type: Neutral
Formula: C15H10BrNO
SMILES:   Brc1ccc(cc1)\C=C\1/c2c(NC/1=O)cccc2
InChI:   InChI=1/C15H10BrNO/c16-11-7-5-10(6-8-11)9-13-12-3-1-2-4-14(12)17-15(13)18/h1-9H,(H,17,18)/b13-9-

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)=72.1681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.155 g/mol  logS: -5.08307  SlogP: 3.9418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286079  Sterimol/B1: 2.48655  Sterimol/B2: 2.55212  Sterimol/B3: 2.95446
  Sterimol/B4: 5.40966  Sterimol/L: 15.7942 
 
 Surface and Volume Properties
  Accessible surface: 472.915  Positive charged surface: 216.09  Negative charged surface: 256.825  Volume: 246.125
  Hydrophobic surface: 412.29  Hydrophilic surface: 60.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.