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


PUBCHEM-ZINC00402832

 MMsINC code: MMs02676354
Type: Neutral
Formula: C9H16N2O2
SMILES:   O=C1NC(C)C(=O)NC1CC(C)C
InChI:   InChI=1/C9H16N2O2/c1-5(2)4-7-9(13)10-6(3)8(12)11-7/h5-7H,4H2,1-3H3,(H,10,13)(H,11,12)/t6-,7+/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)=64.9353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.239 g/mol  logS: -1.97115  SlogP: 0.0356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140826  Sterimol/B1: 3.27423  Sterimol/B2: 3.29027  Sterimol/B3: 3.41843
  Sterimol/B4: 4.91218  Sterimol/L: 11.6997 
 
 Surface and Volume Properties
  Accessible surface: 387.74  Positive charged surface: 259.217  Negative charged surface: 128.524  Volume: 183
  Hydrophobic surface: 208.417  Hydrophilic surface: 179.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.