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


PUBCHEM-ZINC04764181

 MMsINC code: MMs03168093
Type: Neutral
Formula: C9H19N3O3
SMILES:   OCC(NC(=O)C(N)C(CC)C)C(=O)N
InChI:   InChI=1/C9H19N3O3/c1-3-5(2)7(10)9(15)12-6(4-13)8(11)14/h5-7,13H,3-4,10H2,1-2H3,(H2,11,14)(H,12,15)/t5-,6+,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)=60.7659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.269 g/mol  logS: -0.77646  SlogP: -1.6778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699672  Sterimol/B1: 2.64878  Sterimol/B2: 3.10747  Sterimol/B3: 3.27147
  Sterimol/B4: 5.28846  Sterimol/L: 13.4558 
 
 Surface and Volume Properties
  Accessible surface: 431.462  Positive charged surface: 305.599  Negative charged surface: 125.864  Volume: 211.875
  Hydrophobic surface: 179.283  Hydrophilic surface: 252.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03168094
PUBCHEM-ZINC04764181