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


ENAMINE-ZINC03359406

 MMsINC code: MMs01394929
Type: Neutral
Formula: C12H17N3O4
SMILES:   O=C1N(CC(=O)NC(=O)NC2CCCC2)C(=O)CC1
InChI:   InChI=1/C12H17N3O4/c16-9(7-15-10(17)5-6-11(15)18)14-12(19)13-8-3-1-2-4-8/h8H,1-7H2,(H2,13,14,16,19)

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)=-3.85755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.285 g/mol  logS: -1.31413  SlogP: -0.0962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491931  Sterimol/B1: 2.36658  Sterimol/B2: 3.50144  Sterimol/B3: 3.53426
  Sterimol/B4: 4.83608  Sterimol/L: 16.1374 
 
 Surface and Volume Properties
  Accessible surface: 500.925  Positive charged surface: 346.271  Negative charged surface: 154.654  Volume: 243.5
  Hydrophobic surface: 322.197  Hydrophilic surface: 178.728
 
 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.