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


PUBCHEM-ZINC05131882

 MMsINC code: MMs03206794
Type: Ionized
Formula: C8H13N4O6-
SMILES:   O1C(CO)C(O)C([O-])C1N(\C=N\NC=O)C(=O)N
InChI:   InChI=1/C8H13N4O6/c9-8(17)12(2-10-11-3-14)7-6(16)5(15)4(1-13)18-7/h2-7,13,15H,1H2,(H2,9,17)(H,11,14)/q-1/b10-2+/t4-,5-,6-,7-/m1/s1

Download   format file 
Drug Similarity  |  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)=23.1936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.214 g/mol  logS: 0.20043  SlogP: -3.0664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746232  Sterimol/B1: 2.9766  Sterimol/B2: 3.40795  Sterimol/B3: 4.21637
  Sterimol/B4: 5.08927  Sterimol/L: 14.487 
 
 Surface and Volume Properties
  Accessible surface: 445.555  Positive charged surface: 282.619  Negative charged surface: 162.936  Volume: 212
  Hydrophobic surface: 130.413  Hydrophilic surface: 315.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 1  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:  
   
Parent related molecule:


MMs03206793
PUBCHEM-ZINC05131882