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


PUBCHEM-ZINC05323402

 MMsINC code: MMs03239886
Type: Neutral
Formula: C11H8BrN5O3
SMILES:   Brc1cn[nH]c1C(=O)N\N=C\c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C11H8BrN5O3/c12-8-6-14-15-10(8)11(18)16-13-5-7-3-1-2-4-9(7)17(19)20/h1-6H,(H,14,15)(H,16,18)/b13-5+

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)=86.9196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.121 g/mol  logS: -4.00773  SlogP: 1.8443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000495259  Sterimol/B1: 2.1203  Sterimol/B2: 2.40456  Sterimol/B3: 2.96252
  Sterimol/B4: 6.76815  Sterimol/L: 15.9302 
 
 Surface and Volume Properties
  Accessible surface: 503.509  Positive charged surface: 215.022  Negative charged surface: 288.487  Volume: 248.875
  Hydrophobic surface: 300.612  Hydrophilic surface: 202.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.