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


ASINEX-ZINC00208592

 MMsINC code: MMs00092635
Type: Neutral
Formula: C12H15N3O3
SMILES:   O=C1n2nc(cc2NC(C)=C1CC(OCC)=O)C
InChI:   InChI=1/C12H15N3O3/c1-4-18-11(16)6-9-8(3)13-10-5-7(2)14-15(10)12(9)17/h5,13H,4,6H2,1-3H3

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)=64.7901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.27 g/mol  logS: -1.87781  SlogP: 1.48442  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0519186  Sterimol/B1: 2.81977  Sterimol/B2: 3.07859  Sterimol/B3: 3.8725
  Sterimol/B4: 6.02841  Sterimol/L: 15.5829 
 
 Surface and Volume Properties
  Accessible surface: 483.588  Positive charged surface: 303.454  Negative charged surface: 180.134  Volume: 234.25
  Hydrophobic surface: 354.032  Hydrophilic surface: 129.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.