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


PUBCHEM-ZINC00100459

 MMsINC code: MMs02632698
Type: Neutral
Formula: C15H14BrNO
SMILES:   Brc1cc(\C=N\c2ccc(cc2)CC)c(O)cc1
InChI:   InChI=1/C15H14BrNO/c1-2-11-3-6-14(7-4-11)17-10-12-9-13(16)5-8-15(12)18/h3-10,18H,2H2,1H3/b17-10+

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)=56.9452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.187 g/mol  logS: -5.0272  SlogP: 4.46767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294306  Sterimol/B1: 2.38809  Sterimol/B2: 3.66839  Sterimol/B3: 3.69917
  Sterimol/B4: 4.77945  Sterimol/L: 16.7723 
 
 Surface and Volume Properties
  Accessible surface: 512.261  Positive charged surface: 265.697  Negative charged surface: 246.563  Volume: 263.375
  Hydrophobic surface: 438.715  Hydrophilic surface: 73.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.