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


PUBCHEM-ZINC06036101

 MMsINC code: MMs03505865
Type: Neutral
Formula: C5H11N3O2
SMILES:   OC(=O)CC(N=C(N)N)C
InChI:   InChI=1/C5H11N3O2/c1-3(2-4(9)10)8-5(6)7/h3H,2H2,1H3,(H,9,10)(H4,6,7,8)/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)=-23.7011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.162 g/mol  logS: -0.11605  SlogP: -0.877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23077  Sterimol/B1: 2.01069  Sterimol/B2: 3.02463  Sterimol/B3: 3.28479
  Sterimol/B4: 6.75559  Sterimol/L: 9.24256 
 
 Surface and Volume Properties
  Accessible surface: 330.773  Positive charged surface: 239.336  Negative charged surface: 91.4365  Volume: 136.75
  Hydrophobic surface: 96.0073  Hydrophilic surface: 234.7657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.