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


NCID-ZINC05541046

 MMsINC code: MMs02471837
Type: Neutral
Formula: C7H8N4O2
SMILES:   O(CCO)c1ncnc2[nH]cnc12
InChI:   InChI=1/C7H8N4O2/c12-1-2-13-7-5-6(9-3-8-5)10-4-11-7/h3-4,12H,1-2H2,(H,8,9,10,11)

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)=38.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.167 g/mol  logS: -1.63104  SlogP: -0.276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297175  Sterimol/B1: 2.42694  Sterimol/B2: 2.52917  Sterimol/B3: 2.78364
  Sterimol/B4: 6.68848  Sterimol/L: 11.6466 
 
 Surface and Volume Properties
  Accessible surface: 366.65  Positive charged surface: 304.878  Negative charged surface: 61.7717  Volume: 156.5
  Hydrophobic surface: 191.891  Hydrophilic surface: 174.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.