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


ASINEX-ZINC06678051

 MMsINC code: MMs00442432
Type: Neutral
Formula: C7H14BrN
SMILES:   BrCCC1NCCCC1
InChI:   InChI=1/C7H14BrN/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6H2/t7-/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)=-0.980775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.1 g/mol  logS: -1.40693  SlogP: 1.9135  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151118  Sterimol/B1: 2.57225  Sterimol/B2: 2.7787  Sterimol/B3: 3.16785
  Sterimol/B4: 4.85795  Sterimol/L: 11.6275 
 
 Surface and Volume Properties
  Accessible surface: 356.227  Positive charged surface: 233.753  Negative charged surface: 122.475  Volume: 163
  Hydrophobic surface: 245.167  Hydrophilic surface: 111.06
 
 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


MMs00442433
ASINEX-ZINC06678051