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


ASINEX-ZINC00083989

 MMsINC code: MMs00071822
Type: Neutral
Formula: C8H8N2O2
SMILES:   O\N=C(\C=N\O)/c1ccccc1
InChI:   InChI=1/C8H8N2O2/c11-9-6-8(10-12)7-4-2-1-3-5-7/h1-6,11-12H/b9-6+,10-8+

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)=77.1512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.164 g/mol  logS: -1.35278  SlogP: 1.3249  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.09691e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09864  Sterimol/B3: 3.55837
  Sterimol/B4: 4.47827  Sterimol/L: 12.1066 
 
 Surface and Volume Properties
  Accessible surface: 356.89  Positive charged surface: 203.226  Negative charged surface: 153.664  Volume: 156.125
  Hydrophobic surface: 194.755  Hydrophilic surface: 162.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.