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


BACHEM-ZINC02555105

 MMsINC code: MMs00483661
Type: Neutral
Formula: C5H11N3O2
SMILES:   O=C(N)C(N)CCC(=O)N
InChI:   InChI=1/C5H11N3O2/c6-3(5(8)10)1-2-4(7)9/h3H,1-2,6H2,(H2,7,9)(H2,8,10)/t3-/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)=17.8666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.162 g/mol  logS: 0.07729  SlogP: -1.9355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102359  Sterimol/B1: 2.63219  Sterimol/B2: 2.86406  Sterimol/B3: 3.2165
  Sterimol/B4: 4.20759  Sterimol/L: 10.9013 
 
 Surface and Volume Properties
  Accessible surface: 331.436  Positive charged surface: 230.703  Negative charged surface: 100.733  Volume: 134.25
  Hydrophobic surface: 66.7514  Hydrophilic surface: 264.6846
 
 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


MMs00483662
BACHEM-ZINC02555105