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


CHEMBRIDGE-ZINC00452628

 MMsINC code: MMs00619217
Type: Tautomer
Formula: C16H15BrN2
SMILES:   Brc1cc(ccc1)-c1nc2c(n1C(C)C)cccc2
InChI:   InChI=1/C16H15BrN2/c1-11(2)19-15-9-4-3-8-14(15)18-16(19)12-6-5-7-13(17)10-12/h3-11H,1-2H3

Download   format file 
Drug Similarity  |  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)=81.2325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.214 g/mol  logS: -6.12906  SlogP: 5.1422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653173  Sterimol/B1: 2.52636  Sterimol/B2: 3.6498  Sterimol/B3: 3.69356
  Sterimol/B4: 7.48953  Sterimol/L: 13.7698 
 
 Surface and Volume Properties
  Accessible surface: 490.658  Positive charged surface: 230.858  Negative charged surface: 259.8  Volume: 273
  Hydrophobic surface: 439.507  Hydrophilic surface: 51.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00619216
CHEMBRIDGE-ZINC00452628