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


APOLLO-ZINC00161908

 MMsINC code: MMs00046426
Type: Neutral
Formula: C7H6N2O
SMILES:   o1nc(N)c2c1cccc2
InChI:   InChI=1/C7H6N2O/c8-7-5-3-1-2-4-6(5)10-9-7/h1-4H,(H2,8,9)

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)=20.2514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.138 g/mol  logS: -1.91005  SlogP: 1.41  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.71383e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0988  Sterimol/B3: 2.44393
  Sterimol/B4: 5.25393  Sterimol/L: 10.041 
 
 Surface and Volume Properties
  Accessible surface: 297.444  Positive charged surface: 154.811  Negative charged surface: 136.789  Volume: 126.125
  Hydrophobic surface: 193.885  Hydrophilic surface: 103.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.