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


ASINEX-ZINC04906244

 MMsINC code: MMs00401364
Type: Neutral
Formula: C16H15BrN2O3
SMILES:   Brc1cc(ccc1)C(=O)N\N=C/c1ccc(OC)cc1OC
InChI:   InChI=1/C16H15BrN2O3/c1-21-14-7-6-12(15(9-14)22-2)10-18-19-16(20)11-4-3-5-13(17)8-11/h3-10H,1-2H3,(H,19,20)/b18-10-

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)=128.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.211 g/mol  logS: -4.7293  SlogP: 3.2302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412237  Sterimol/B1: 2.44606  Sterimol/B2: 2.55876  Sterimol/B3: 3.80032
  Sterimol/B4: 8.59287  Sterimol/L: 15.114 
 
 Surface and Volume Properties
  Accessible surface: 540.691  Positive charged surface: 319.257  Negative charged surface: 221.435  Volume: 302.75
  Hydrophobic surface: 445.056  Hydrophilic surface: 95.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.