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


CHEMDIV-ZINC05006775

 MMsINC code: MMs00978230
Type: Neutral
Formula: C12H17N3O4
SMILES:   o1nc(cc1C(=O)N1CCN(CC1)C(OCC)=O)C
InChI:   InChI=1/C12H17N3O4/c1-3-18-12(17)15-6-4-14(5-7-15)11(16)10-8-9(2)13-19-10/h8H,3-7H2,1-2H3

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)=52.5226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.285 g/mol  logS: -1.15713  SlogP: 0.89732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317434  Sterimol/B1: 2.00826  Sterimol/B2: 2.96233  Sterimol/B3: 3.13623
  Sterimol/B4: 6.93922  Sterimol/L: 16.1684 
 
 Surface and Volume Properties
  Accessible surface: 512.62  Positive charged surface: 368.417  Negative charged surface: 144.203  Volume: 248.625
  Hydrophobic surface: 393.408  Hydrophilic surface: 119.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.