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


PUBCHEM-ZINC05736121

 MMsINC code: MMs03366015
Type: Neutral
Formula: C12H16N2O
SMILES:   O=C1N2C(C3CNCC(C2)C3C)=CC=C1
InChI:   InChI=1/C12H16N2O/c1-8-9-5-13-6-10(8)11-3-2-4-12(15)14(11)7-9/h2-4,8-10,13H,5-7H2,1H3/t8-,9+,10+/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)=50.6018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.273 g/mol  logS: -1.49757  SlogP: 0.754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.447753  Sterimol/B1: 2.08073  Sterimol/B2: 3.85488  Sterimol/B3: 4.31096
  Sterimol/B4: 6.27504  Sterimol/L: 10.0554 
 
 Surface and Volume Properties
  Accessible surface: 381.242  Positive charged surface: 273.36  Negative charged surface: 107.882  Volume: 205.25
  Hydrophobic surface: 307.544  Hydrophilic surface: 73.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03366016
PUBCHEM-ZINC05736121