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


PUBCHEM-ZINC05325909

 MMsINC code: MMs03240279
Type: Neutral
Formula: C11H15N3O4
SMILES:   O(CC)C(=O)Nc1nc(NC(OCC)=O)ccc1
InChI:   InChI=1/C11H15N3O4/c1-3-17-10(15)13-8-6-5-7-9(12-8)14-11(16)18-4-2/h5-7H,3-4H2,1-2H3,(H2,12,13,14,15,16)

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)=4.36964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.258 g/mol  logS: -1.9615  SlogP: 2.2184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197147  Sterimol/B1: 2.41745  Sterimol/B2: 2.55621  Sterimol/B3: 2.56917
  Sterimol/B4: 9.45893  Sterimol/L: 13.7008 
 
 Surface and Volume Properties
  Accessible surface: 507.606  Positive charged surface: 368.816  Negative charged surface: 138.79  Volume: 232.375
  Hydrophobic surface: 329.734  Hydrophilic surface: 177.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.