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


ALFAAESAR-ZINC03869850

 MMsINC code: MMs00024355
Type: Neutral
Formula: C5H6N2O4
SMILES:   O=C1NC(=O)NC(C1)C(O)=O
InChI:   InChI=1/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/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)=-21.1346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.113 g/mol  logS: -0.01824  SlogP: -1.3309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34809  Sterimol/B1: 2.47289  Sterimol/B2: 3.10353  Sterimol/B3: 4.13633
  Sterimol/B4: 4.55173  Sterimol/L: 8.84904 
 
 Surface and Volume Properties
  Accessible surface: 298.759  Positive charged surface: 171.073  Negative charged surface: 127.687  Volume: 121.75
  Hydrophobic surface: 62.1624  Hydrophilic surface: 236.5966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00024356
ALFAAESAR-ZINC03869850