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


PUBCHEM-ZINC05358801

 MMsINC code: MMs03247884
Type: Neutral
Formula: C14H12BrNO
SMILES:   Brc1cc(\N=C\c2ccc(OC)cc2)ccc1
InChI:   InChI=1/C14H12BrNO/c1-17-14-7-5-11(6-8-14)10-16-13-4-2-3-12(15)9-13/h2-10H,1H3/b16-10+

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)=54.9231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.16 g/mol  logS: -4.45039  SlogP: 4.2083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239735  Sterimol/B1: 2.96985  Sterimol/B2: 2.98221  Sterimol/B3: 3.14097
  Sterimol/B4: 5.25554  Sterimol/L: 16.1587 
 
 Surface and Volume Properties
  Accessible surface: 498.484  Positive charged surface: 265.645  Negative charged surface: 232.839  Volume: 250.625
  Hydrophobic surface: 470.446  Hydrophilic surface: 28.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.