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


IBS-ZINC02448295

 MMsINC code: MMs01867632
Type: Neutral
Formula: C18H15N3O5
SMILES:   O(C)c1cc2[n+]([O-])c(C(=O)C)c(nc2cc1)COC(=O)c1ccncc1
InChI:   InChI=1/C18H15N3O5/c1-11(22)17-15(10-26-18(23)12-5-7-19-8-6-12)20-14-4-3-13(25-2)9-16(14)21(17)24/h3-9H,10H2,1-2H3

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)=87.6836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.334 g/mol  logS: -2.57735  SlogP: 2.0978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758046  Sterimol/B1: 2.07434  Sterimol/B2: 3.84899  Sterimol/B3: 4.06431
  Sterimol/B4: 8.25307  Sterimol/L: 18.5463 
 
 Surface and Volume Properties
  Accessible surface: 597.496  Positive charged surface: 383.898  Negative charged surface: 213.598  Volume: 315.5
  Hydrophobic surface: 458.582  Hydrophilic surface: 138.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.