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


ASINEX-ZINC03883026

 MMsINC code: MMs00291793
Type: Ionized
Formula: C10H7N2O2-
SMILES:   O=C([O-])c1cc(nc2c1cccc2)N
InChI:   InChI=1/C10H8N2O2/c11-9-5-7(10(13)14)6-3-1-2-4-8(6)12-9/h1-5H,(H2,11,12)(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)=29.0927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.178 g/mol  logS: -2.23541  SlogP: 0.1805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00840611  Sterimol/B1: 2.4076  Sterimol/B2: 2.5735  Sterimol/B3: 4.49727
  Sterimol/B4: 4.95792  Sterimol/L: 10.751 
 
 Surface and Volume Properties
  Accessible surface: 362.781  Positive charged surface: 184.732  Negative charged surface: 172.76  Volume: 168.875
  Hydrophobic surface: 183.913  Hydrophilic surface: 178.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00291792
ASINEX-ZINC03883026