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


PUBCHEM-ZINC05556334

 MMsINC code: MMs03305853
Type: Neutral
Formula: C18H14N4O4
SMILES:   O=C1C=C/C(/C=C1N(O)O)=C\N=NC(=O)c1ccccc1-n1cccc1
InChI:   InChI=1/C18H14N4O4/c23-17-8-7-13(11-16(17)22(25)26)12-19-20-18(24)14-5-1-2-6-15(14)21-9-3-4-10-21/h1-12,25-26H/b13-12+,20-19+

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)=137.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.334 g/mol  logS: -3.08394  SlogP: 3.0568  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0133566  Sterimol/B1: 2.56341  Sterimol/B2: 3.10448  Sterimol/B3: 3.37124
  Sterimol/B4: 8.61279  Sterimol/L: 17.6778 
 
 Surface and Volume Properties
  Accessible surface: 610.321  Positive charged surface: 328.943  Negative charged surface: 275.683  Volume: 314.875
  Hydrophobic surface: 428.685  Hydrophilic surface: 181.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.