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


ASINEX-ZINC04218283

 MMsINC code: MMs00319088
Type: Ionized
Formula: C10H7N2O2-
SMILES:   O=C([O-])c1cn(nc1)-c1ccccc1
InChI:   InChI=1/C10H8N2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,(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)=37.9467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.178 g/mol  logS: -1.76864  SlogP: 0.2358  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.14315e-08  Sterimol/B1: 2.09721  Sterimol/B2: 2.09758  Sterimol/B3: 3.60385
  Sterimol/B4: 3.91268  Sterimol/L: 13.0586 
 
 Surface and Volume Properties
  Accessible surface: 373.743  Positive charged surface: 171.519  Negative charged surface: 202.223  Volume: 173.375
  Hydrophobic surface: 243.851  Hydrophilic surface: 129.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00319087
ASINEX-ZINC04218283