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


ASINEX-ZINC00050010

 MMsINC code: MMs00064826
Type: Neutral
Formula: C13H17BrN2O
SMILES:   Brc1ccc(nc1)NC(=O)CCC1CCCC1
InChI:   InChI=1/C13H17BrN2O/c14-11-6-7-12(15-9-11)16-13(17)8-5-10-3-1-2-4-10/h6-7,9-10H,1-5,8H2,(H,15,16,17)

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)=37.9535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.196 g/mol  logS: -4.41367  SlogP: 3.753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359963  Sterimol/B1: 3.08654  Sterimol/B2: 3.15437  Sterimol/B3: 3.20788
  Sterimol/B4: 4.68268  Sterimol/L: 17.0543 
 
 Surface and Volume Properties
  Accessible surface: 507.945  Positive charged surface: 319.467  Negative charged surface: 188.478  Volume: 255.375
  Hydrophobic surface: 449.251  Hydrophilic surface: 58.694
 
 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.