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


MDPI-ZINC04293641

 MMsINC code: MMs02187466
Type: Neutral
Formula: C13H11BrN2
SMILES:   Br\C(=N\Nc1ccccc1)\c1ccccc1
InChI:   InChI=1/C13H11BrN2/c14-13(11-7-3-1-4-8-11)16-15-12-9-5-2-6-10-12/h1-10,15H/b16-13-

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)=68.5073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.149 g/mol  logS: -4.4552  SlogP: 3.8552  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.71811e-07  Sterimol/B1: 2.164  Sterimol/B2: 2.168  Sterimol/B3: 3.27229
  Sterimol/B4: 6.14054  Sterimol/L: 14.4898 
 
 Surface and Volume Properties
  Accessible surface: 462.407  Positive charged surface: 197.06  Negative charged surface: 265.346  Volume: 234.625
  Hydrophobic surface: 443.666  Hydrophilic surface: 18.741
 
 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.