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


IBS-ZINC04315698

 MMsINC code: MMs01884517
Type: Neutral
Formula: C12H12N4O2
SMILES:   OC(=O)c1ccc(N=Nc2c(n[nH]c2C)C)cc1
InChI:   InChI=1/C12H12N4O2/c1-7-11(8(2)14-13-7)16-15-10-5-3-9(4-6-10)12(17)18/h3-6H,1-2H3,(H,13,14)(H,17,18)/b16-15+

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)=55.4556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.254 g/mol  logS: -2.3099  SlogP: 3.14014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00841336  Sterimol/B1: 1.969  Sterimol/B2: 2.51195  Sterimol/B3: 2.51221
  Sterimol/B4: 7.26759  Sterimol/L: 14.7831 
 
 Surface and Volume Properties
  Accessible surface: 467.721  Positive charged surface: 276.831  Negative charged surface: 190.891  Volume: 229
  Hydrophobic surface: 304.869  Hydrophilic surface: 162.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01884518
IBS-ZINC04315698