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


NCID-ZINC01576801

 MMsINC code: MMs02235283
Type: Neutral
Formula: C6H6N4O2
SMILES:   O=C1NC(=O)Nc2n(ncc12)C
InChI:   InChI=1/C6H6N4O2/c1-10-4-3(2-7-10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)

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)=-0.641286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.14 g/mol  logS: -0.57921  SlogP: 0.0546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203475  Sterimol/B1: 2.09694  Sterimol/B2: 2.51296  Sterimol/B3: 3.80291
  Sterimol/B4: 5.2019  Sterimol/L: 9.78681 
 
 Surface and Volume Properties
  Accessible surface: 321.109  Positive charged surface: 210.677  Negative charged surface: 110.433  Volume: 134.75
  Hydrophobic surface: 147.558  Hydrophilic surface: 173.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.