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


PUBCHEM-ZINC05784788

 MMsINC code: MMs03384979
Type: Neutral
Formula: C7H5N2O3+
SMILES:   Oc1ccc([N+]#N)cc1C(O)=O
InChI:   InChI=1/C7H4N2O3/c8-9-4-1-2-6(10)5(3-4)7(11)12/h1-3H,(H-,10,11,12)/p+1

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)=49.1241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.128 g/mol  logS: -1.03295  SlogP: 1.57498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00830085  Sterimol/B1: 2.15669  Sterimol/B2: 2.17015  Sterimol/B3: 3.47663
  Sterimol/B4: 4.93351  Sterimol/L: 10.0783 
 
 Surface and Volume Properties
  Accessible surface: 330.52  Positive charged surface: 158.708  Negative charged surface: 171.811  Volume: 136.875
  Hydrophobic surface: 129.784  Hydrophilic surface: 200.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs03384980
PUBCHEM-ZINC05784788