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


IBS-ZINC02330244

 MMsINC code: MMs01834213
Type: Neutral
Formula: C12H21N3O3
SMILES:   O1CCN(CC1)CCN1C(=O)C(NC1=O)C(C)C
InChI:   InChI=1/C12H21N3O3/c1-9(2)10-11(16)15(12(17)13-10)4-3-14-5-7-18-8-6-14/h9-10H,3-8H2,1-2H3,(H,13,17)/t10-/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)=33.7474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.318 g/mol  logS: -0.95461  SlogP: -0.105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530246  Sterimol/B1: 3.13304  Sterimol/B2: 3.39231  Sterimol/B3: 3.8798
  Sterimol/B4: 4.42054  Sterimol/L: 15.1603 
 
 Surface and Volume Properties
  Accessible surface: 488.153  Positive charged surface: 380.627  Negative charged surface: 107.526  Volume: 247.875
  Hydrophobic surface: 343.913  Hydrophilic surface: 144.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01834214
IBS-ZINC02330244