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


PUBCHEM-ZINC06585246

 MMsINC code: MMs03809698
Type: Neutral
Formula: C8H10N4O4
SMILES:   O1C(C2OC2C1n1nc(nc1)C(=O)N)CO
InChI:   InChI=1/C8H10N4O4/c9-6(14)7-10-2-12(11-7)8-5-4(16-5)3(1-13)15-8/h2-5,8,13H,1H2,(H2,9,14)/t3-,4-,5-,8-/m0/s1

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)=78.7418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.192 g/mol  logS: -0.22248  SlogP: -1.8704  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0466004  Sterimol/B1: 2.40238  Sterimol/B2: 3.09371  Sterimol/B3: 3.12535
  Sterimol/B4: 5.65895  Sterimol/L: 13.6211 
 
 Surface and Volume Properties
  Accessible surface: 416.603  Positive charged surface: 274.698  Negative charged surface: 141.906  Volume: 186
  Hydrophobic surface: 179.465  Hydrophilic surface: 237.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.