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


ASINEX-ZINC00244620

 MMsINC code: MMs00098189
Type: Neutral
Formula: C12H14N2O
SMILES:   OC(C)c1nc2c(n1CC=C)cccc2
InChI:   InChI=1/C12H14N2O/c1-3-8-14-11-7-5-4-6-10(11)13-12(14)9(2)15/h3-7,9,15H,1,8H2,2H3/t9-/m1/s1

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)=34.4124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.257 g/mol  logS: -2.12487  SlogP: 2.6375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128957  Sterimol/B1: 2.42687  Sterimol/B2: 3.28683  Sterimol/B3: 4.1799
  Sterimol/B4: 7.24359  Sterimol/L: 11.6227 
 
 Surface and Volume Properties
  Accessible surface: 420.76  Positive charged surface: 248.804  Negative charged surface: 171.956  Volume: 208.625
  Hydrophobic surface: 282.024  Hydrophilic surface: 138.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.