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


NCID-ZINC02549349

 MMsINC code: MMs02380279
Type: Neutral
Formula: C6H10N2O2
SMILES:   OC(=O)C1N=C(NCC1)C
InChI:   InChI=1/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/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)=11.6337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.158 g/mol  logS: -0.21169  SlogP: -0.1487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105996  Sterimol/B1: 2.40726  Sterimol/B2: 2.88316  Sterimol/B3: 2.9804
  Sterimol/B4: 5.52698  Sterimol/L: 10.3406 
 
 Surface and Volume Properties
  Accessible surface: 325.887  Positive charged surface: 237.098  Negative charged surface: 88.7886  Volume: 135.125
  Hydrophobic surface: 178.921  Hydrophilic surface: 146.966
 
 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


MMs02380280
NCID-ZINC02549349