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


PUBCHEM-ZINC04591204

 MMsINC code: MMs03138755
Type: Neutral
Formula: C5H9N3O2
SMILES:   O=C1NC(CC1)C(=O)NN
InChI:   InChI=1/C5H9N3O2/c6-8-5(10)3-1-2-4(9)7-3/h3H,1-2,6H2,(H,7,9)(H,8,10)/t3-/m1/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)=49.2489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.146 g/mol  logS: -0.25413  SlogP: -1.7451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156408  Sterimol/B1: 2.12866  Sterimol/B2: 3.01456  Sterimol/B3: 3.47989
  Sterimol/B4: 4.52979  Sterimol/L: 10.2623 
 
 Surface and Volume Properties
  Accessible surface: 314.992  Positive charged surface: 210.552  Negative charged surface: 104.44  Volume: 125.25
  Hydrophobic surface: 108.979  Hydrophilic surface: 206.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.