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


ENAMINE-ZINC05119695

 MMsINC code: MMs01589107
Type: Neutral
Formula: C17H16N4O
SMILES:   O(CC)c1ccc(cc1)\C=N\Nc1nncc2c1cccc2
InChI:   InChI=1/C17H16N4O/c1-2-22-15-9-7-13(8-10-15)11-18-20-17-16-6-4-3-5-14(16)12-19-21-17/h3-12H,2H2,1H3,(H,20,21)/b18-11+

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)=105.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.342 g/mol  logS: -4.30832  SlogP: 3.4745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00332062  Sterimol/B1: 2.37481  Sterimol/B2: 2.37512  Sterimol/B3: 3.87561
  Sterimol/B4: 5.75499  Sterimol/L: 19.2318 
 
 Surface and Volume Properties
  Accessible surface: 567.12  Positive charged surface: 344.472  Negative charged surface: 211.58  Volume: 287.5
  Hydrophobic surface: 451.516  Hydrophilic surface: 115.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.