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


PUBCHEM-ZINC05411207

 MMsINC code: MMs03260397
Type: Neutral
Formula: C4H9N3O4
SMILES:   OC(=O)C(N)CNC(=O)NO
InChI:   InChI=1/C4H9N3O4/c5-2(3(8)9)1-6-4(10)7-11/h2,11H,1,5H2,(H,8,9)(H2,6,7,10)/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)=29.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.133 g/mol  logS: 0.79909  SlogP: -1.9133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594968  Sterimol/B1: 2.65402  Sterimol/B2: 2.76741  Sterimol/B3: 3.06003
  Sterimol/B4: 4.23614  Sterimol/L: 12.0619 
 
 Surface and Volume Properties
  Accessible surface: 342.743  Positive charged surface: 225.039  Negative charged surface: 117.704  Volume: 133.625
  Hydrophobic surface: 48.9667  Hydrophilic surface: 293.7763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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: no related molecules available.