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


PUBCHEM-ZINC04826009

 MMsINC code: MMs03176075
Type: Neutral
Formula: C6H8BrN3
SMILES:   Brc1c(nc(nc1C)N)C
InChI:   InChI=1/C6H8BrN3/c1-3-5(7)4(2)10-6(8)9-3/h1-2H3,(H2,8,9,10)

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)=2.29238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.055 g/mol  logS: -2.32753  SlogP: 1.43814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463612  Sterimol/B1: 2.51204  Sterimol/B2: 2.51332  Sterimol/B3: 4.03993
  Sterimol/B4: 6.02441  Sterimol/L: 9.48983 
 
 Surface and Volume Properties
  Accessible surface: 340.235  Positive charged surface: 192.263  Negative charged surface: 147.972  Volume: 151.125
  Hydrophobic surface: 235.845  Hydrophilic surface: 104.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.