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


IBS-ZINC02374890

 MMsINC code: MMs01846857
Type: Neutral
Formula: C13H13Br2N3
SMILES:   Brc1cc(Br)cc2c1ncnc2N1CCCCC1
InChI:   InChI=1/C13H13Br2N3/c14-9-6-10-12(11(15)7-9)16-8-17-13(10)18-4-2-1-3-5-18/h6-8H,1-5H2

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)=69.9805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.076 g/mol  logS: -5.30802  SlogP: 4.1451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119457  Sterimol/B1: 3.62366  Sterimol/B2: 3.6247  Sterimol/B3: 4.6697
  Sterimol/B4: 6.65004  Sterimol/L: 13.8634 
 
 Surface and Volume Properties
  Accessible surface: 498.671  Positive charged surface: 259.635  Negative charged surface: 235.288  Volume: 269
  Hydrophobic surface: 437.746  Hydrophilic surface: 60.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.