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


PUBCHEM-ZINC03130260

 MMsINC code: MMs02998375
Type: Neutral
Formula: C7H8BrN2O+
SMILES:   BrC[n+]1cc(ccc1)C(=O)N
InChI:   InChI=1/C7H7BrN2O/c8-5-10-3-1-2-6(4-10)7(9)11/h1-4H,5H2,(H-,9,11)/p+1

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)=30.3218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.058 g/mol  logS: -1.04751  SlogP: 0.6918  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0371898  Sterimol/B1: 2.1852  Sterimol/B2: 2.56409  Sterimol/B3: 3.82966
  Sterimol/B4: 5.85772  Sterimol/L: 11.0074 
 
 Surface and Volume Properties
  Accessible surface: 352.804  Positive charged surface: 187.499  Negative charged surface: 165.305  Volume: 164.875
  Hydrophobic surface: 130.186  Hydrophilic surface: 222.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.