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


PUBCHEM-ZINC01085520

 MMsINC code: MMs02766790
Type: Neutral
Formula: C13H10BrN3O5
SMILES:   Brc1ccccc1OCC(=O)N\N=C\c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H10BrN3O5/c14-10-3-1-2-4-11(10)21-8-12(18)16-15-7-9-5-6-13(22-9)17(19)20/h1-7H,8H2,(H,16,18)/b15-7+

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)=114.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.143 g/mol  logS: -5.55842  SlogP: 2.4794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0020103  Sterimol/B1: 2.37323  Sterimol/B2: 2.37686  Sterimol/B3: 2.87739
  Sterimol/B4: 6.59606  Sterimol/L: 19.1678 
 
 Surface and Volume Properties
  Accessible surface: 580.138  Positive charged surface: 249.927  Negative charged surface: 330.211  Volume: 275.625
  Hydrophobic surface: 373.02  Hydrophilic surface: 207.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.