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


PUBCHEM-ZINC06755934

MMsINC code: MMs03851983

Type: Neutral
Formula: C17H17N3O
SMILES:   O=C(Nc1nc(ccc1)C)Cn1c2c(cc1C)cccc2
InChI:   InChI=1/C17H17N3O/c1-12-6-5-9-16(18-12)19-17(21)11-20-13(2)10-14-7-3-4-8-15(14)20/h3-10H,11H2,1-2H3,(H,18,19,21)

Download   format file 
Drug Similarity  |  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)=56.4744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.343 g/mol  logS: -3.24512  SlogP: 3.55824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172532  Sterimol/B1: 2.34364  Sterimol/B2: 3.06258  Sterimol/B3: 5.94911
  Sterimol/B4: 6.85998  Sterimol/L: 14.3627 
 
 Surface and Volume Properties
  Accessible surface: 540.8  Positive charged surface: 329.986  Negative charged surface: 205.667  Volume: 281.75
  Hydrophobic surface: 491.605  Hydrophilic surface: 49.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.