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


ASINEX-ZINC00210241

 MMsINC code: MMs00093061
Type: Neutral
Formula: C12H16N2O
SMILES:   OC(C)c1nc2c(n1C(C)C)cccc2
InChI:   InChI=1/C12H16N2O/c1-8(2)14-11-7-5-4-6-10(11)13-12(14)9(3)15/h4-9,15H,1-3H3/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)=34.1445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.273 g/mol  logS: -2.28306  SlogP: 2.8615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173576  Sterimol/B1: 2.43234  Sterimol/B2: 2.52854  Sterimol/B3: 4.7882
  Sterimol/B4: 7.35112  Sterimol/L: 11.6623 
 
 Surface and Volume Properties
  Accessible surface: 416.283  Positive charged surface: 257.501  Negative charged surface: 158.782  Volume: 213.25
  Hydrophobic surface: 290.215  Hydrophilic surface: 126.068
 
 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.