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


PUBCHEM-ZINC05401789

 MMsINC code: MMs03258205
Type: Neutral
Formula: C16H16N6O2
SMILES:   O=C(Nc1n[nH]c(c1)C)c1ccccc1C(=O)Nc1n[nH]c(c1)C
InChI:   InChI=1/C16H16N6O2/c1-9-7-13(21-19-9)17-15(23)11-5-3-4-6-12(11)16(24)18-14-8-10(2)20-22-14/h3-8H,1-2H3,(H2,17,19,21,23)(H2,18,20,22,24)

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)=64.6353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.344 g/mol  logS: -3.44624  SlogP: 2.25424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407077  Sterimol/B1: 2.52691  Sterimol/B2: 3.20867  Sterimol/B3: 4.09852
  Sterimol/B4: 10.4221  Sterimol/L: 13.9046 
 
 Surface and Volume Properties
  Accessible surface: 576.132  Positive charged surface: 353.286  Negative charged surface: 222.846  Volume: 298.125
  Hydrophobic surface: 354.076  Hydrophilic surface: 222.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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.