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


PUBCHEM-ZINC04542680

 MMsINC code: MMs03131542
Type: Neutral
Formula: C18H18N4O6
SMILES:   O=C(Nc1ccccc1[N+](=O)[O-])CCCCC(=O)Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C18H18N4O6/c23-17(19-13-7-1-3-9-15(13)21(25)26)11-5-6-12-18(24)20-14-8-2-4-10-16(14)22(27)28/h1-4,7-10H,5-6,11-12H2,(H,19,23)(H,20,24)

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)=114.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.364 g/mol  logS: -5.33124  SlogP: 3.6406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00866451  Sterimol/B1: 2.69436  Sterimol/B2: 2.82376  Sterimol/B3: 3.1144
  Sterimol/B4: 6.65862  Sterimol/L: 20.8169 
 
 Surface and Volume Properties
  Accessible surface: 647.851  Positive charged surface: 332.749  Negative charged surface: 315.102  Volume: 334.625
  Hydrophobic surface: 438.245  Hydrophilic surface: 209.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.