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


CHEMDIV-ZINC00426259

 MMsINC code: MMs00851463
Type: Neutral
Formula: C9H14N2O2
SMILES:   o1nc(cc1C)C(=O)NC(CC)C
InChI:   InChI=1/C9H14N2O2/c1-4-6(2)10-9(12)8-5-7(3)13-11-8/h5-6H,4H2,1-3H3,(H,10,12)/t6-/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)=28.2267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.223 g/mol  logS: -1.49986  SlogP: 1.51132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643665  Sterimol/B1: 2.20813  Sterimol/B2: 2.71036  Sterimol/B3: 3.43535
  Sterimol/B4: 5.93931  Sterimol/L: 12.922 
 
 Surface and Volume Properties
  Accessible surface: 410.541  Positive charged surface: 247.814  Negative charged surface: 162.727  Volume: 185.5
  Hydrophobic surface: 297.819  Hydrophilic surface: 112.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.