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


NCID-ZINC01607504

 MMsINC code: MMs02259266
Type: Neutral
Formula: C9H8Br2N6
SMILES:   Brc1cc(cc(Br)c1N)-c1nc(nc(n1)N)N
InChI:   InChI=1/C9H8Br2N6/c10-4-1-3(2-5(11)6(4)12)7-15-8(13)17-9(14)16-7/h1-2H,12H2,(H4,13,14,15,16,17)

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)=-24.1347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.013 g/mol  logS: -5.68276  SlogP: 1.8102  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.35679e-07  Sterimol/B1: 2.16653  Sterimol/B2: 2.16688  Sterimol/B3: 3.8001
  Sterimol/B4: 6.21631  Sterimol/L: 12.5543 
 
 Surface and Volume Properties
  Accessible surface: 471.213  Positive charged surface: 216.702  Negative charged surface: 248.975  Volume: 238.25
  Hydrophobic surface: 236.69  Hydrophilic surface: 234.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.