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


NCID-ZINC05124560

 MMsINC code: MMs02443693
Type: Neutral
Formula: C9H9N3O2
SMILES:   O=[N+]([O-])c1cc2c(n(nc2C)C)cc1
InChI:   InChI=1/C9H9N3O2/c1-6-8-5-7(12(13)14)3-4-9(8)11(2)10-6/h3-5H,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)=50.5245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.19 g/mol  logS: -2.66523  SlogP: 2.14912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258015  Sterimol/B1: 1.969  Sterimol/B2: 2.51196  Sterimol/B3: 2.51259
  Sterimol/B4: 7.29375  Sterimol/L: 11.4776 
 
 Surface and Volume Properties
  Accessible surface: 376.703  Positive charged surface: 199.854  Negative charged surface: 171.448  Volume: 173.5
  Hydrophobic surface: 276.289  Hydrophilic surface: 100.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.