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


CHEMBRIDGE-ZINC00047118

 MMsINC code: MMs00584832
Type: Tautomer
Formula: C15H19N3O4
SMILES:   o1cccc1C(=O)N1CCN(CC1)/C(/O)=C/1\CCCNC\1=O
InChI:   InChI=1/C15H19N3O4/c19-13-11(3-1-5-16-13)14(20)17-6-8-18(9-7-17)15(21)12-4-2-10-22-12/h2,4,10,20H,1,3,5-9H2,(H,16,19)/b14-11+

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)=84.4154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.334 g/mol  logS: -1.87387  SlogP: 0.717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916408  Sterimol/B1: 2.39389  Sterimol/B2: 3.3555  Sterimol/B3: 3.79268
  Sterimol/B4: 5.59478  Sterimol/L: 16.282 
 
 Surface and Volume Properties
  Accessible surface: 525.794  Positive charged surface: 380.959  Negative charged surface: 144.835  Volume: 282.5
  Hydrophobic surface: 396.473  Hydrophilic surface: 129.321
 
 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:  
   
Parent related molecule:


MMs00584829
CHEMBRIDGE-ZINC00047118