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


CHEMBLOCK-ZINC04686459

 MMsINC code: MMs00568689
Type: Neutral
Formula: C5H9N3O4
SMILES:   OC(=O)C(NC(=O)N)CC(=O)N
InChI:   InChI=1/C5H9N3O4/c6-3(9)1-2(4(10)11)8-5(7)12/h2H,1H2,(H2,6,9)(H,10,11)(H3,7,8,12)/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)=-16.8091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.144 g/mol  logS: 0.13336  SlogP: -2.0167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116434  Sterimol/B1: 2.57476  Sterimol/B2: 3.32803  Sterimol/B3: 3.95486
  Sterimol/B4: 4.89842  Sterimol/L: 10.1152 
 
 Surface and Volume Properties
  Accessible surface: 347.291  Positive charged surface: 226.273  Negative charged surface: 121.018  Volume: 142.625
  Hydrophobic surface: 42.5978  Hydrophilic surface: 304.6932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00568690
CHEMBLOCK-ZINC04686459