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


MDPI-ZINC03847381

 MMsINC code: MMs02180882
Type: Neutral
Formula: C12H16N2O
SMILES:   OC1C2Nc3c(C2CN(C1)C)cccc3
InChI:   InChI=1/C12H16N2O/c1-14-6-9-8-4-2-3-5-10(8)13-12(9)11(15)7-14/h2-5,9,11-13,15H,6-7H2,1H3/t9-,11+,12-/m0/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)=81.0789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.273 g/mol  logS: -1.08396  SlogP: 0.8706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772723  Sterimol/B1: 2.41629  Sterimol/B2: 2.81527  Sterimol/B3: 3.35578
  Sterimol/B4: 5.71684  Sterimol/L: 12.5663 
 
 Surface and Volume Properties
  Accessible surface: 406.461  Positive charged surface: 316.531  Negative charged surface: 89.9307  Volume: 206.375
  Hydrophobic surface: 336.264  Hydrophilic surface: 70.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02180883
MDPI-ZINC03847381