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


PUBCHEM-ZINC06072309

 MMsINC code: MMs03525164
Type: Neutral
Formula: C8H10N4O3
SMILES:   O=C1NC(=O)N(C=2N(C)C(=O)N(C1=2)C)C
InChI:   InChI=1/C8H10N4O3/c1-10-4-5(13)9-7(14)11(2)6(4)12(3)8(10)15/h1-3H3,(H,9,13,14)

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)=12.3207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.193 g/mol  logS: -0.67802  SlogP: -0.6657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394263  Sterimol/B1: 2.5111  Sterimol/B2: 2.51297  Sterimol/B3: 4.71515
  Sterimol/B4: 5.07356  Sterimol/L: 10.3949 
 
 Surface and Volume Properties
  Accessible surface: 365.983  Positive charged surface: 280.431  Negative charged surface: 85.5521  Volume: 178.125
  Hydrophobic surface: 201.377  Hydrophilic surface: 164.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.