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


CHEMDIV-ZINC03896815

 MMsINC code: MMs00918047
Type: Neutral
Formula: C12H9N3O2
SMILES:   OC(=O)c1n[nH]c(c1)-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C12H9N3O2/c16-12(17)11-5-10(14-15-11)8-6-13-9-4-2-1-3-7(8)9/h1-6,13H,(H,14,15)(H,16,17)

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)=46.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.223 g/mol  logS: -2.62832  SlogP: 2.2562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229402  Sterimol/B1: 2.44663  Sterimol/B2: 2.53361  Sterimol/B3: 3.18435
  Sterimol/B4: 6.12694  Sterimol/L: 14.4605 
 
 Surface and Volume Properties
  Accessible surface: 424.809  Positive charged surface: 216.416  Negative charged surface: 202.829  Volume: 205.375
  Hydrophobic surface: 222.134  Hydrophilic surface: 202.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00918048
CHEMDIV-ZINC03896815