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


COMBIBLOCK-ZINC02577853

 MMsINC code: MMs01120318
Type: Neutral
Formula: C4H6BrN2+
SMILES:   Brc1[nH+]ccn1C
InChI:   InChI=1/C4H5BrN2/c1-7-3-2-6-4(7)5/h2-3H,1H3/p+1

Download   format file 
Drug Similarity  |  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)=5.39609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.01 g/mol  logS: -1.55085  SlogP: 0.9609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426952  Sterimol/B1: 2.38078  Sterimol/B2: 2.38102  Sterimol/B3: 3.5556
  Sterimol/B4: 5.08148  Sterimol/L: 8.00517 
 
 Surface and Volume Properties
  Accessible surface: 287.381  Positive charged surface: 196.737  Negative charged surface: 90.6435  Volume: 119
  Hydrophobic surface: 178.778  Hydrophilic surface: 108.603
 
 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


MMs01120319
COMBIBLOCK-ZINC02577853