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


ASINEX-ZINC04853751

 MMsINC code: MMs00383129
Type: Tautomer
Formula: C15H19N3O5
SMILES:   O(C(=O)c1cc(ccc1)\C=N\NC(=O)CC(=O)NCCOC)C
InChI:   InChI=1/C15H19N3O5/c1-22-7-6-16-13(19)9-14(20)18-17-10-11-4-3-5-12(8-11)15(21)23-2/h3-5,8,10H,6-7,9H2,1-2H3,(H,16,19)(H,18,20)/b17-10+

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)=83.6075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.333 g/mol  logS: -2.34911  SlogP: 0.076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00791094  Sterimol/B1: 2.36998  Sterimol/B2: 2.47  Sterimol/B3: 3.50434
  Sterimol/B4: 5.91719  Sterimol/L: 23.0901 
 
 Surface and Volume Properties
  Accessible surface: 635.574  Positive charged surface: 480.234  Negative charged surface: 155.34  Volume: 302.125
  Hydrophobic surface: 460.223  Hydrophilic surface: 175.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs00383125
ASINEX-ZINC04853751