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


ASINEX-ZINC02976159

 MMsINC code: MMs00282543
Type: Neutral
Formula: C12H15BrN2O3
SMILES:   Brc1cc(cnc1)C(=O)NCCCC(OCC)=O
InChI:   InChI=1/C12H15BrN2O3/c1-2-18-11(16)4-3-5-15-12(17)9-6-10(13)8-14-7-9/h6-8H,2-5H2,1H3,(H,15,17)

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)=31.2895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.167 g/mol  logS: -2.18233  SlogP: 1.9172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0112075  Sterimol/B1: 2.37546  Sterimol/B2: 2.37696  Sterimol/B3: 3.81758
  Sterimol/B4: 3.83813  Sterimol/L: 19.5647 
 
 Surface and Volume Properties
  Accessible surface: 532.208  Positive charged surface: 324.059  Negative charged surface: 208.15  Volume: 258.875
  Hydrophobic surface: 412.091  Hydrophilic surface: 120.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.