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


PUBCHEM-ZINC05387725

 MMsINC code: MMs03255421
Type: Neutral
Formula: C17H17N3O
SMILES:   O=C(NCCCn1ccnc1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C17H17N3O/c21-17(19-9-4-11-20-12-10-18-13-20)16-8-3-6-14-5-1-2-7-15(14)16/h1-3,5-8,10,12-13H,4,9,11H2,(H,19,21)

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)=61.7472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.343 g/mol  logS: -3.90323  SlogP: 3.1228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248562  Sterimol/B1: 3.42676  Sterimol/B2: 3.46967  Sterimol/B3: 3.71874
  Sterimol/B4: 6.27755  Sterimol/L: 17.7312 
 
 Surface and Volume Properties
  Accessible surface: 547.079  Positive charged surface: 354.105  Negative charged surface: 181.903  Volume: 281.75
  Hydrophobic surface: 474.412  Hydrophilic surface: 72.667
 
 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.