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


CHEMSTAR-ZINC04182239

 MMsINC code: MMs01111036
Type: Neutral
Formula: C15H16N4O2
SMILES:   O=C(NCC=C)c1cnn(c1NC(=O)C)-c1ccccc1
InChI:   InChI=1/C15H16N4O2/c1-3-9-16-15(21)13-10-17-19(14(13)18-11(2)20)12-7-5-4-6-8-12/h3-8,10H,1,9H2,2H3,(H,16,21)(H,18,20)

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)=78.5775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.319 g/mol  logS: -2.70186  SlogP: 1.7465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435214  Sterimol/B1: 2.0296  Sterimol/B2: 2.90495  Sterimol/B3: 3.59409
  Sterimol/B4: 7.51598  Sterimol/L: 16.9848 
 
 Surface and Volume Properties
  Accessible surface: 533.864  Positive charged surface: 315.736  Negative charged surface: 218.129  Volume: 275.375
  Hydrophobic surface: 381.893  Hydrophilic surface: 151.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.