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


PUBCHEM-ZINC05829089

 MMsINC code: MMs03404348
Type: Neutral
Formula: C5H11Br2N
SMILES:   BrC(CCCBr)CN
InChI:   InChI=1/C5H11Br2N/c6-3-1-2-5(7)4-8/h5H,1-4,8H2/t5-/m0/s1

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)=12.2718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.958 g/mol  logS: -1.8725  SlogP: 2.3036  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0864531  Sterimol/B1: 2.55057  Sterimol/B2: 3.31185  Sterimol/B3: 3.334
  Sterimol/B4: 3.68668  Sterimol/L: 12.0799 
 
 Surface and Volume Properties
  Accessible surface: 363.129  Positive charged surface: 177.598  Negative charged surface: 185.531  Volume: 165.625
  Hydrophobic surface: 140.525  Hydrophilic surface: 222.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03404349
PUBCHEM-ZINC05829089