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


PUBCHEM-ZINC01459907

 MMsINC code: MMs02808531
Type: Ionized
Formula: C9H6N3O2-
SMILES:   O=C([O-])c1nc2c(nc1N)cccc2
InChI:   InChI=1/C9H7N3O2/c10-8-7(9(13)14)11-5-3-1-2-4-6(5)12-8/h1-4H,(H2,10,12)(H,13,14)/p-1

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)=63.4787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.166 g/mol  logS: -1.09899  SlogP: -0.4245  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.25766e-08  Sterimol/B1: 2.09732  Sterimol/B2: 2.09741  Sterimol/B3: 3.73963
  Sterimol/B4: 4.66153  Sterimol/L: 11.4019 
 
 Surface and Volume Properties
  Accessible surface: 354.247  Positive charged surface: 186.019  Negative charged surface: 168.227  Volume: 161.375
  Hydrophobic surface: 168.302  Hydrophilic surface: 185.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs02808530
PUBCHEM-ZINC01459907