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


ASINEX-ZINC00178536

 MMsINC code: MMs00085592
Type: Neutral
Formula: C11H9BrN4O3
SMILES:   Brc1cc(NC(=O)c2nn(cc2[N+](=O)[O-])C)ccc1
InChI:   InChI=1/C11H9BrN4O3/c1-15-6-9(16(18)19)10(14-15)11(17)13-8-4-2-3-7(12)5-8/h2-6H,1H3,(H,13,17)

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)=70.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.122 g/mol  logS: -3.71846  SlogP: 2.7023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026349  Sterimol/B1: 2.449  Sterimol/B2: 2.96548  Sterimol/B3: 3.06506
  Sterimol/B4: 6.95493  Sterimol/L: 14.2864 
 
 Surface and Volume Properties
  Accessible surface: 489.381  Positive charged surface: 226.308  Negative charged surface: 263.073  Volume: 240.375
  Hydrophobic surface: 342.578  Hydrophilic surface: 146.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.