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


CHEMDIV-ZINC04316142

 MMsINC code: MMs00933807
Type: Neutral
Formula: C15H17N3O5
SMILES:   O(C)c1ccccc1-n1nnc(C(OCC)=O)c1C(OCC)=O
InChI:   InChI=1/C15H17N3O5/c1-4-22-14(19)12-13(15(20)23-5-2)18(17-16-12)10-8-6-7-9-11(10)21-3/h6-9H,4-5H2,1-3H3

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)=76.9308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.317 g/mol  logS: -2.83315  SlogP: 1.6293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740737  Sterimol/B1: 3.55966  Sterimol/B2: 3.61307  Sterimol/B3: 5.06178
  Sterimol/B4: 6.63098  Sterimol/L: 16.1096 
 
 Surface and Volume Properties
  Accessible surface: 567.783  Positive charged surface: 388.978  Negative charged surface: 178.805  Volume: 290.625
  Hydrophobic surface: 413.117  Hydrophilic surface: 154.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.