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


NCID-ZINC01718873

 MMsINC code: MMs02344130
Type: Neutral
Formula: C6H8N4O4
SMILES:   O=C1NC(=O)NC=C1NC(=O)NOC
InChI:   InChI=1/C6H8N4O4/c1-14-10-6(13)8-3-2-7-5(12)9-4(3)11/h2H,1H3,(H2,8,10,13)(H2,7,9,11,12)

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)=26.2438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.154 g/mol  logS: -0.74695  SlogP: -1.4722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315733  Sterimol/B1: 2.65325  Sterimol/B2: 2.75692  Sterimol/B3: 3.53459
  Sterimol/B4: 3.9424  Sterimol/L: 13.692 
 
 Surface and Volume Properties
  Accessible surface: 381.697  Positive charged surface: 250.347  Negative charged surface: 131.35  Volume: 159
  Hydrophobic surface: 141.382  Hydrophilic surface: 240.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.