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


ENAMINE-ZINC02643807

 MMsINC code: MMs01270664
Type: Neutral
Formula: C9H17N3O3
SMILES:   OC1CC(N(C1)C(=O)NCCC)C(=O)N
InChI:   InChI=1/C9H17N3O3/c1-2-3-11-9(15)12-5-6(13)4-7(12)8(10)14/h6-7,13H,2-5H2,1H3,(H2,10,14)(H,11,15)/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)=28.2619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.253 g/mol  logS: -0.45395  SlogP: -0.9735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048811  Sterimol/B1: 2.85843  Sterimol/B2: 3.01039  Sterimol/B3: 4.71213
  Sterimol/B4: 5.2287  Sterimol/L: 13.1846 
 
 Surface and Volume Properties
  Accessible surface: 440.522  Positive charged surface: 335.871  Negative charged surface: 104.652  Volume: 206
  Hydrophobic surface: 242.434  Hydrophilic surface: 198.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.