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


PUBCHEM-ZINC05849340

 MMsINC code: MMs03415799
Type: Neutral
Formula: C5H10BrN
SMILES:   BrC1CCCNC1
InChI:   InChI=1/C5H10BrN/c6-5-2-1-3-7-4-5/h5,7H,1-4H2/t5-/m1/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)=7.51688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.046 g/mol  logS: -1.00339  SlogP: 1.5532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.326041  Sterimol/B1: 2.67377  Sterimol/B2: 2.92933  Sterimol/B3: 3.12341
  Sterimol/B4: 4.34197  Sterimol/L: 9.12204 
 
 Surface and Volume Properties
  Accessible surface: 294.768  Positive charged surface: 185.997  Negative charged surface: 108.771  Volume: 129
  Hydrophobic surface: 180.977  Hydrophilic surface: 113.791
 
 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


MMs03415800
PUBCHEM-ZINC05849340