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


PUBCHEM-ZINC01845780

 MMsINC code: MMs02823888
Type: Neutral
Formula: C6H6N4O3
SMILES:   O=C1N(C)C(=O)NC=2NC(=O)NC1=2
InChI:   InChI=1/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)

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)=-2.91076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.139 g/mol  logS: -0.89  SlogP: -1.3501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155296  Sterimol/B1: 2.09842  Sterimol/B2: 2.5131  Sterimol/B3: 3.46883
  Sterimol/B4: 4.3689  Sterimol/L: 10.9482 
 
 Surface and Volume Properties
  Accessible surface: 331.352  Positive charged surface: 227.509  Negative charged surface: 103.843  Volume: 139.5
  Hydrophobic surface: 86.0358  Hydrophilic surface: 245.3162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.