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


PUBCHEM-ZINC02839167

 MMsINC code: MMs02934816
Type: Neutral
Formula: C21H17BrN2O3
SMILES:   Brc1cc(ccc1)COc1ccccc1C(=O)N\N=C\c1ccccc1O
InChI:   InChI=1/C21H17BrN2O3/c22-17-8-5-6-15(12-17)14-27-20-11-4-2-9-18(20)21(26)24-23-13-16-7-1-3-10-19(16)25/h1-13,25H,14H2,(H,24,26)/b23-13+

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)=127.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.282 g/mol  logS: -6.08487  SlogP: 4.764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378149  Sterimol/B1: 3.73144  Sterimol/B2: 4.88425  Sterimol/B3: 5.85171
  Sterimol/B4: 7.77585  Sterimol/L: 16.352 
 
 Surface and Volume Properties
  Accessible surface: 681.234  Positive charged surface: 347.935  Negative charged surface: 333.299  Volume: 363.875
  Hydrophobic surface: 579.805  Hydrophilic surface: 101.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.