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


APOLLO-ZINC00154209

 MMsINC code: MMs00044333
Type: Neutral
Formula: C10H8N2O2
SMILES:   OC(=O)c1cc2c(nc1C)ccnc2
InChI:   InChI=1/C10H8N2O2/c1-6-8(10(13)14)4-7-5-11-3-2-9(7)12-6/h2-5H,1H3,(H,13,14)

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)=46.5013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.186 g/mol  logS: -0.99807  SlogP: 1.63642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113919  Sterimol/B1: 2.10204  Sterimol/B2: 2.43926  Sterimol/B3: 2.5047
  Sterimol/B4: 6.11796  Sterimol/L: 11.4519 
 
 Surface and Volume Properties
  Accessible surface: 365.661  Positive charged surface: 246.197  Negative charged surface: 113.903  Volume: 169.125
  Hydrophobic surface: 246.819  Hydrophilic surface: 118.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00044334
APOLLO-ZINC00154209