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


IBS-ZINC02273461

 MMsINC code: MMs01820985
Type: Neutral
Formula: C7H6N4O2
SMILES:   o1nc2c(n1)cccc2N\C=N\O
InChI:   InChI=1/C7H6N4O2/c12-9-4-8-5-2-1-3-6-7(5)11-13-10-6/h1-4,12H,(H,8,9)

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)=98.1451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.151 g/mol  logS: -1.75312  SlogP: 1.0522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299883  Sterimol/B1: 2.20756  Sterimol/B2: 2.52948  Sterimol/B3: 2.65161
  Sterimol/B4: 5.78337  Sterimol/L: 11.1289 
 
 Surface and Volume Properties
  Accessible surface: 342.822  Positive charged surface: 204.878  Negative charged surface: 137.944  Volume: 148.5
  Hydrophobic surface: 128.375  Hydrophilic surface: 214.447
 
 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: no related molecules available.