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


PUBCHEM-ZINC06692573

 MMsINC code: MMs03840202
Type: Neutral
Formula: C7H13N3O4
SMILES:   OC(=O)CCC(NC(=O)C)C(=O)NN
InChI:   InChI=1/C7H13N3O4/c1-4(11)9-5(7(14)10-8)2-3-6(12)13/h5H,2-3,8H2,1H3,(H,9,11)(H,10,14)(H,12,13)/t5-/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)=60.2767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.198 g/mol  logS: -0.10849  SlogP: -1.6542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1271  Sterimol/B1: 1.99368  Sterimol/B2: 2.9785  Sterimol/B3: 3.30273
  Sterimol/B4: 7.25945  Sterimol/L: 11.9268 
 
 Surface and Volume Properties
  Accessible surface: 400.289  Positive charged surface: 265.08  Negative charged surface: 135.209  Volume: 178.375
  Hydrophobic surface: 144.668  Hydrophilic surface: 255.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03840203
PUBCHEM-ZINC06692573