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


CHEMDIV-ZINC06821944

 MMsINC code: MMs01044153
Type: Neutral
Formula: C15H19N3O3
SMILES:   o1c(nnc1C(=O)NCCCOC(C)C)-c1ccccc1
InChI:   InChI=1/C15H19N3O3/c1-11(2)20-10-6-9-16-13(19)15-18-17-14(21-15)12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,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)=54.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.335 g/mol  logS: -4.32869  SlogP: 2.2815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155315  Sterimol/B1: 2.12863  Sterimol/B2: 3.27006  Sterimol/B3: 4.20558
  Sterimol/B4: 4.46566  Sterimol/L: 20.9218 
 
 Surface and Volume Properties
  Accessible surface: 586.808  Positive charged surface: 368.459  Negative charged surface: 218.349  Volume: 283.25
  Hydrophobic surface: 411.026  Hydrophilic surface: 175.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.