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


PUBCHEM-ZINC00510605

 MMsINC code: MMs02695805
Type: Neutral
Formula: C16H15BrN2O2
SMILES:   Brc1cc(ccc1C)C(=O)N\N=C\c1ccccc1OC
InChI:   InChI=1/C16H15BrN2O2/c1-11-7-8-12(9-14(11)17)16(20)19-18-10-13-5-3-4-6-15(13)21-2/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)=103.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.212 g/mol  logS: -4.83939  SlogP: 3.53002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00435623  Sterimol/B1: 2.37224  Sterimol/B2: 2.51237  Sterimol/B3: 4.7723
  Sterimol/B4: 5.19714  Sterimol/L: 17.463 
 
 Surface and Volume Properties
  Accessible surface: 563.5  Positive charged surface: 310.82  Negative charged surface: 252.679  Volume: 294.5
  Hydrophobic surface: 493.833  Hydrophilic surface: 69.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.