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


PUBCHEM-ZINC02004445

 MMsINC code: MMs02845210
Type: Neutral
Formula: C8H10N2O2
SMILES:   O=C(N(C)C)c1[nH+]cccc1[O-]
InChI:   InChI=1/C8H10N2O2/c1-10(2)8(12)7-6(11)4-3-5-9-7/h3-5,11H,1-2H3

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)=49.6945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.18 g/mol  logS: -0.19391  SlogP: 0.3463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150646  Sterimol/B1: 3.20078  Sterimol/B2: 3.27715  Sterimol/B3: 3.86885
  Sterimol/B4: 4.30976  Sterimol/L: 11.065 
 
 Surface and Volume Properties
  Accessible surface: 350.619  Positive charged surface: 251.566  Negative charged surface: 99.0533  Volume: 158.25
  Hydrophobic surface: 245.926  Hydrophilic surface: 104.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.