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


IBS-ZINC04315698

 MMsINC code: MMs01884518
Type: Ionized
Formula: C12H11N4O2-
SMILES:   O=C([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)/p-1/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)=39.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.246 g/mol  logS: -2.57035  SlogP: 1.80544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211809  Sterimol/B1: 1.969  Sterimol/B2: 2.54457  Sterimol/B3: 3.032
  Sterimol/B4: 7.28031  Sterimol/L: 14.5442 
 
 Surface and Volume Properties
  Accessible surface: 459.89  Positive charged surface: 237.621  Negative charged surface: 222.27  Volume: 226
  Hydrophobic surface: 305.444  Hydrophilic surface: 154.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01884517
IBS-ZINC04315698