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


PUBCHEM-ZINC04202959

 MMsINC code: MMs03099227
Type: Neutral
Formula: C8H10N2O2
SMILES:   OC(=O)C(N)c1ncccc1C
InChI:   InChI=1/C8H10N2O2/c1-5-3-2-4-10-7(5)6(9)8(11)12/h2-4,6H,9H2,1H3,(H,11,12)/t6-/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)=56.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.18 g/mol  logS: -0.10089  SlogP: 0.56992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281151  Sterimol/B1: 2.10609  Sterimol/B2: 3.24602  Sterimol/B3: 4.14185
  Sterimol/B4: 6.44262  Sterimol/L: 9.75563 
 
 Surface and Volume Properties
  Accessible surface: 348.585  Positive charged surface: 225.985  Negative charged surface: 122.6  Volume: 156.375
  Hydrophobic surface: 198.662  Hydrophilic surface: 149.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03099228
PUBCHEM-ZINC04202959