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


PUBCHEM-ZINC01095267

 MMsINC code: MMs02768787
Type: Neutral
Formula: C5H8BrN2+
SMILES:   Brc1n(c[n+](c1)C)C
InChI:   InChI=1/C5H8BrN2/c1-7-3-5(6)8(2)4-7/h3-4H,1-2H3/q+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)=14.8788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.037 g/mol  logS: -1.15438  SlogP: 1.3305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464497  Sterimol/B1: 2.51298  Sterimol/B2: 2.51469  Sterimol/B3: 2.74382
  Sterimol/B4: 5.50547  Sterimol/L: 9.15266 
 
 Surface and Volume Properties
  Accessible surface: 318.433  Positive charged surface: 231.838  Negative charged surface: 86.5957  Volume: 137.625
  Hydrophobic surface: 231.21  Hydrophilic surface: 87.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.