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


IFLAB-ZINC04301264

 MMsINC code: MMs02036989
Type: Neutral
Formula: C5H8N2O2
SMILES:   O=C1NCC(C1)C(=O)N
InChI:   InChI=1/C5H8N2O2/c6-5(9)3-1-4(8)7-2-3/h3H,1-2H2,(H2,6,9)(H,7,8)/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)=-2.62234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.131 g/mol  logS: 0.17109  SlogP: -1.3922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124309  Sterimol/B1: 2.20068  Sterimol/B2: 2.75557  Sterimol/B3: 2.92166
  Sterimol/B4: 4.64174  Sterimol/L: 9.79919 
 
 Surface and Volume Properties
  Accessible surface: 289.211  Positive charged surface: 200.865  Negative charged surface: 88.3456  Volume: 114
  Hydrophobic surface: 101.776  Hydrophilic surface: 187.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.