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


ASINEX-ZINC04992686

 MMsINC code: MMs00424844
Type: Ionized
Formula: C10H7N2O3-
SMILES:   o1nc(-c2cccnc2)c(C(=O)[O-])c1C
InChI:   InChI=1/C10H8N2O3/c1-6-8(10(13)14)9(12-15-6)7-3-2-4-11-5-7/h2-5H,1H3,(H,13,14)/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)=25.4281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.177 g/mol  logS: -1.71151  SlogP: 0.40852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399828  Sterimol/B1: 2.64705  Sterimol/B2: 3.0155  Sterimol/B3: 3.28187
  Sterimol/B4: 4.43758  Sterimol/L: 12.3239 
 
 Surface and Volume Properties
  Accessible surface: 379.169  Positive charged surface: 198.199  Negative charged surface: 180.97  Volume: 178.125
  Hydrophobic surface: 257.916  Hydrophilic surface: 121.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00424843
ASINEX-ZINC04992686