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


PUBCHEM-ZINC05807206

 MMsINC code: MMs03393418
Type: Neutral
Formula: C15H17N3O5
SMILES:   O=C1N=C(Nc2c1[nH]cc2C=C(C(OCC)=O)C(OCC)=O)C
InChI:   InChI=1/C15H17N3O5/c1-4-22-14(20)10(15(21)23-5-2)6-9-7-16-12-11(9)17-8(3)18-13(12)19/h6-7,16H,4-5H2,1-3H3,(H,17,18,19)

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)=45.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.317 g/mol  logS: -2.75468  SlogP: 1.5084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680203  Sterimol/B1: 2.49083  Sterimol/B2: 2.87721  Sterimol/B3: 4.61975
  Sterimol/B4: 7.33144  Sterimol/L: 15.9271 
 
 Surface and Volume Properties
  Accessible surface: 563.844  Positive charged surface: 377.706  Negative charged surface: 186.138  Volume: 289.125
  Hydrophobic surface: 327.144  Hydrophilic surface: 236.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.