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


CHEMSTAR-ZINC04106548

 MMsINC code: MMs01102678
Type: Neutral
Formula: C16H19N3O
SMILES:   O=C(NC1CCCCC1C)\C(=C/c1cccnc1)\C#N
InChI:   InChI=1/C16H19N3O/c1-12-5-2-3-7-15(12)19-16(20)14(10-17)9-13-6-4-8-18-11-13/h4,6,8-9,11-12,15H,2-3,5,7H2,1H3,(H,19,20)/b14-9+/t12-,15-/m1/s1

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)=55.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.348 g/mol  logS: -2.83856  SlogP: 2.68348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042347  Sterimol/B1: 2.35652  Sterimol/B2: 2.54867  Sterimol/B3: 4.47159
  Sterimol/B4: 6.26502  Sterimol/L: 16.6739 
 
 Surface and Volume Properties
  Accessible surface: 519.521  Positive charged surface: 355.656  Negative charged surface: 163.865  Volume: 274.75
  Hydrophobic surface: 398.857  Hydrophilic surface: 120.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.