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


CHEMDIV-ZINC00544848

MMsINC code: MMs00855108

Type: Neutral
Formula: C17H19N3O2
SMILES:   o1c(nc(C#N)c1NC1CCCCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C17H19N3O2/c1-21-14-9-7-12(8-10-14)16-20-15(11-18)17(22-16)19-13-5-3-2-4-6-13/h7-10,13,19H,2-6H2,1H3

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)=61.1732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.358 g/mol  logS: -5.01816  SlogP: 3.96648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407147  Sterimol/B1: 2.27248  Sterimol/B2: 3.22449  Sterimol/B3: 3.60954
  Sterimol/B4: 9.45221  Sterimol/L: 15.9802 
 
 Surface and Volume Properties
  Accessible surface: 571.02  Positive charged surface: 402.003  Negative charged surface: 169.016  Volume: 294.75
  Hydrophobic surface: 429.848  Hydrophilic surface: 141.172
 
 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.