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


PUBCHEM-ZINC04690458

 MMsINC code: MMs03157365
Type: Tautomer
Formula: C19H21N3O4
SMILES:   Oc1cc(O)ccc1C(=O)NN\C(=C\C(=O)NC(C)c1ccccc1)\C
InChI:   InChI=1/C19H21N3O4/c1-12(10-18(25)20-13(2)14-6-4-3-5-7-14)21-22-19(26)16-9-8-15(23)11-17(16)24/h3-11,13,21,23-24H,1-2H3,(H,20,25)(H,22,26)/b12-10+/t13-/m0/s1

Download   format file 
Drug Similarity  |  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)=106.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.394 g/mol  logS: -3.35081  SlogP: 2.2089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333975  Sterimol/B1: 2.29287  Sterimol/B2: 4.90028  Sterimol/B3: 5.06907
  Sterimol/B4: 6.86347  Sterimol/L: 17.3608 
 
 Surface and Volume Properties
  Accessible surface: 645.345  Positive charged surface: 372.705  Negative charged surface: 272.64  Volume: 336.875
  Hydrophobic surface: 448.246  Hydrophilic surface: 197.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03157364
PUBCHEM-ZINC04690458