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


PUBCHEM-ZINC03627818

 MMsINC code: MMs03026414
Type: Neutral
Formula: C17H21N3O3
SMILES:   O1CCN(CC1)CCN1N=C(C=C(C)C1=O)c1ccccc1O
InChI:   InChI=1/C17H21N3O3/c1-13-12-15(14-4-2-3-5-16(14)21)18-20(17(13)22)7-6-19-8-10-23-11-9-19/h2-5,12,21H,6-11H2,1H3

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)=113.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.373 g/mol  logS: -2.46209  SlogP: 1.217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484068  Sterimol/B1: 2.08327  Sterimol/B2: 3.08644  Sterimol/B3: 3.5803
  Sterimol/B4: 9.51112  Sterimol/L: 16.0823 
 
 Surface and Volume Properties
  Accessible surface: 560.907  Positive charged surface: 398.922  Negative charged surface: 161.985  Volume: 304.625
  Hydrophobic surface: 477.609  Hydrophilic surface: 83.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules


MMs03026415
PUBCHEM-ZINC03627818