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


PUBCHEM-ZINC06475357

 MMsINC code: MMs03755250
Type: Neutral
Formula: C16H13N5O4
SMILES:   OC=1NC(=O)NC(=O)C=1N=NC(=O)CNc1c2c(ccc1)cccc2
InChI:   InChI=1/C16H13N5O4/c22-12(20-21-13-14(23)18-16(25)19-15(13)24)8-17-11-7-3-5-9-4-1-2-6-10(9)11/h1-7,17H,8H2,(H3,18,19,23,24,25)/b21-20+

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)=82.8527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.311 g/mol  logS: -4.3373  SlogP: 1.797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00183306  Sterimol/B1: 2.37308  Sterimol/B2: 2.37701  Sterimol/B3: 3.30979
  Sterimol/B4: 6.61164  Sterimol/L: 18.7662 
 
 Surface and Volume Properties
  Accessible surface: 570.481  Positive charged surface: 310.089  Negative charged surface: 249.321  Volume: 292.75
  Hydrophobic surface: 324.233  Hydrophilic surface: 246.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.