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


PUBCHEM-ZINC00303141

 MMsINC code: MMs02652041
Type: Neutral
Formula: C17H16N4O2
SMILES:   OCCN(C(=O)Nc1cc2nccnc2cc1)c1ccccc1
InChI:   InChI=1/C17H16N4O2/c22-11-10-21(14-4-2-1-3-5-14)17(23)20-13-6-7-15-16(12-13)19-9-8-18-15/h1-9,12,22H,10-11H2,(H,20,23)

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)=100.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.341 g/mol  logS: -2.24272  SlogP: 2.6606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792414  Sterimol/B1: 2.22394  Sterimol/B2: 3.37581  Sterimol/B3: 4.33338
  Sterimol/B4: 7.04972  Sterimol/L: 16.5583 
 
 Surface and Volume Properties
  Accessible surface: 545.957  Positive charged surface: 375.374  Negative charged surface: 170.583  Volume: 290.375
  Hydrophobic surface: 443.933  Hydrophilic surface: 102.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.