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


CHEMDIV-ZINC05409295

 MMsINC code: MMs00996060
Type: Neutral
Formula: C21H15BrN2O
SMILES:   Brc1ccc(cc1)-c1[nH]c(nc1-c1ccccc1)-c1ccc(O)cc1
InChI:   InChI=1/C21H15BrN2O/c22-17-10-6-15(7-11-17)20-19(14-4-2-1-3-5-14)23-21(24-20)16-8-12-18(25)13-9-16/h1-13,25H,(H,23,24)

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)=78.1878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.268 g/mol  logS: -8.19356  SlogP: 5.8788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336459  Sterimol/B1: 2.66168  Sterimol/B2: 2.8724  Sterimol/B3: 3.50417
  Sterimol/B4: 9.62213  Sterimol/L: 16.7246 
 
 Surface and Volume Properties
  Accessible surface: 608.145  Positive charged surface: 294.969  Negative charged surface: 313.176  Volume: 336.5
  Hydrophobic surface: 538.295  Hydrophilic surface: 69.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.