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


PUBCHEM-ZINC05927079

 MMsINC code: MMs03447264
Type: Neutral
Formula: C7H5Br2N5
SMILES:   Brc1cc(Br)cc(-c2[nH]nnn2)c1N
InChI:   InChI=1/C7H5Br2N5/c8-3-1-4(6(10)5(9)2-3)7-11-13-14-12-7/h1-2H,10H2,(H,11,12,13,14)

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)=47.7551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.96 g/mol  logS: -3.92278  SlogP: 1.9739  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.78507e-07  Sterimol/B1: 2.16764  Sterimol/B2: 2.16856  Sterimol/B3: 3.92896
  Sterimol/B4: 6.05953  Sterimol/L: 10.9442 
 
 Surface and Volume Properties
  Accessible surface: 393.98  Positive charged surface: 101.204  Negative charged surface: 257.841  Volume: 197.375
  Hydrophobic surface: 289.91  Hydrophilic surface: 104.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03447265
PUBCHEM-ZINC05927079