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


PUBCHEM-ZINC01100272

 MMsINC code: MMs02770084
Type: Neutral
Formula: C14H17N3O
SMILES:   Oc1ccccc1\C=N\c1c(n(nc1C)CC)C
InChI:   InChI=1/C14H17N3O/c1-4-17-11(3)14(10(2)16-17)15-9-12-7-5-6-8-13(12)18/h5-9,18H,4H2,1-3H3/b15-9+

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)=57.5734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.31 g/mol  logS: -2.23171  SlogP: 3.24244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101369  Sterimol/B1: 3.18834  Sterimol/B2: 3.19604  Sterimol/B3: 4.4807
  Sterimol/B4: 6.00918  Sterimol/L: 15.4115 
 
 Surface and Volume Properties
  Accessible surface: 492.96  Positive charged surface: 326.239  Negative charged surface: 166.72  Volume: 251.25
  Hydrophobic surface: 412.524  Hydrophilic surface: 80.436
 
 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.