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


PUBCHEM-ZINC06905212

 MMsINC code: MMs03895958
Type: Neutral
Formula: C16H16N4O2
SMILES:   O=C1N(C)C(Nc2ccccc2)=Cc2ncn(c12)CC(=O)C
InChI:   InChI=1/C16H16N4O2/c1-11(21)9-20-10-17-13-8-14(19(2)16(22)15(13)20)18-12-6-4-3-5-7-12/h3-8,10,18H,9H2,1-2H3

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)=53.9779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.33 g/mol  logS: -2.90833  SlogP: 2.2346  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135474  Sterimol/B1: 2.38438  Sterimol/B2: 3.52449  Sterimol/B3: 4.9468
  Sterimol/B4: 6.04212  Sterimol/L: 15.9457 
 
 Surface and Volume Properties
  Accessible surface: 523.476  Positive charged surface: 345.634  Negative charged surface: 177.841  Volume: 282.5
  Hydrophobic surface: 430.518  Hydrophilic surface: 92.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.