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


PUBCHEM-ZINC05279893

 MMsINC code: MMs03231040
Type: Neutral
Formula: C15H11BrN2
SMILES:   Brc1nc(N)c(c2c1cccc2)-c1ccccc1
InChI:   InChI=1/C15H11BrN2/c16-14-12-9-5-4-8-11(12)13(15(17)18-14)10-6-2-1-3-7-10/h1-9H,(H2,17,18)

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)=68.0535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.171 g/mol  logS: -5.86479  SlogP: 4.2465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867177  Sterimol/B1: 3.3027  Sterimol/B2: 3.38495  Sterimol/B3: 3.91752
  Sterimol/B4: 6.09301  Sterimol/L: 12.7854 
 
 Surface and Volume Properties
  Accessible surface: 464.67  Positive charged surface: 214.436  Negative charged surface: 239.203  Volume: 249.25
  Hydrophobic surface: 387.467  Hydrophilic surface: 77.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.