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


PUBCHEM-ZINC03106256

 MMsINC code: MMs02994763
Type: Neutral
Formula: C13H9BrN2O
SMILES:   Brc1cc(-c2[nH]c3c(n2)cccc3)c(O)cc1
InChI:   InChI=1/C13H9BrN2O/c14-8-5-6-12(17)9(7-8)13-15-10-3-1-2-4-11(10)16-13/h1-7,17H,(H,15,16)

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)=47.2059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.132 g/mol  logS: -5.21868  SlogP: 3.698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00228619  Sterimol/B1: 2.199  Sterimol/B2: 2.20654  Sterimol/B3: 4.34257
  Sterimol/B4: 4.81003  Sterimol/L: 13.7411 
 
 Surface and Volume Properties
  Accessible surface: 458.547  Positive charged surface: 211.802  Negative charged surface: 246.745  Volume: 229.75
  Hydrophobic surface: 387.658  Hydrophilic surface: 70.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.