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


ENAMINE-ZINC03345040

 MMsINC code: MMs01385684
Type: Neutral
Formula: C10H15N3O3
SMILES:   O=C1N(C)C(=O)N(CC(C)C)C(N)=C1C=O
InChI:   InChI=1/C10H15N3O3/c1-6(2)4-13-8(11)7(5-14)9(15)12(3)10(13)16/h5-6H,4,11H2,1-3H3

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)=19.7421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.248 g/mol  logS: -1.02008  SlogP: -0.0944  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102099  Sterimol/B1: 3.00977  Sterimol/B2: 3.36307  Sterimol/B3: 3.47239
  Sterimol/B4: 5.93932  Sterimol/L: 11.3163 
 
 Surface and Volume Properties
  Accessible surface: 408.322  Positive charged surface: 295.322  Negative charged surface: 113.001  Volume: 205.75
  Hydrophobic surface: 215.293  Hydrophilic surface: 193.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.