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


CHEMBRIDGE-ZINC04976306

 MMsINC code: MMs00816409
Type: Neutral
Formula: C13H15N3O4
SMILES:   O(CC)C(=O)/C(=N/O)/C(=N\NC(=O)c1ccccc1)/C
InChI:   InChI=1/C13H15N3O4/c1-3-20-13(18)11(16-19)9(2)14-15-12(17)10-7-5-4-6-8-10/h4-8,19H,3H2,1-2H3,(H,15,17)/b14-9+,16-11-

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)=111.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.28 g/mol  logS: -2.95836  SlogP: 1.1856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00728651  Sterimol/B1: 2.3753  Sterimol/B2: 2.51356  Sterimol/B3: 2.79275
  Sterimol/B4: 6.34982  Sterimol/L: 17.1966 
 
 Surface and Volume Properties
  Accessible surface: 529.285  Positive charged surface: 325.9  Negative charged surface: 203.384  Volume: 257
  Hydrophobic surface: 353.647  Hydrophilic surface: 175.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.