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


PUBCHEM-ZINC00042157

 MMsINC code: MMs02629053
Type: Neutral
Formula: C16H11BrN2O
SMILES:   Brc1ccc(cc1)C(=O)Nc1nc2c(cc1)cccc2
InChI:   InChI=1/C16H11BrN2O/c17-13-8-5-12(6-9-13)16(20)19-15-10-7-11-3-1-2-4-14(11)18-15/h1-10H,(H,18,19,20)

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)=65.8017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.181 g/mol  logS: -5.34506  SlogP: 4.2496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000407259  Sterimol/B1: 2.2419  Sterimol/B2: 2.24474  Sterimol/B3: 3.60822
  Sterimol/B4: 5.03183  Sterimol/L: 17.6719 
 
 Surface and Volume Properties
  Accessible surface: 518.314  Positive charged surface: 223.41  Negative charged surface: 289.369  Volume: 269.25
  Hydrophobic surface: 461.992  Hydrophilic surface: 56.322
 
 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.