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


PUBCHEM-ZINC00056657

 MMsINC code: MMs02630706
Type: Neutral
Formula: C8H12N2O2
SMILES:   OCc1c[nH+]c(C)c([O-])c1CN
InChI:   InChI=1/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3

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)=33.7461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.196 g/mol  logS: 0.24982  SlogP: 0.43672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741247  Sterimol/B1: 2.66073  Sterimol/B2: 2.81105  Sterimol/B3: 4.14473
  Sterimol/B4: 4.49958  Sterimol/L: 9.91426 
 
 Surface and Volume Properties
  Accessible surface: 354.857  Positive charged surface: 260.948  Negative charged surface: 93.9089  Volume: 162.625
  Hydrophobic surface: 161.828  Hydrophilic surface: 193.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  Chiral centers: 0
 
 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


MMs02630707
PUBCHEM-ZINC00056657