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


ANALYTICONDISCOVERY-ZINC03839681

 MMsINC code: MMs00026718
Type: Neutral
Formula: C12H19N3O5
SMILES:   OC1C(NC(=O)C)C=C(CC1O)C(=O)NC(C(=O)N)C
InChI:   InChI=1/C12H19N3O5/c1-5(11(13)19)14-12(20)7-3-8(15-6(2)16)10(18)9(17)4-7/h3,5,8-10,17-18H,4H2,1-2H3,(H2,13,19)(H,14,20)(H,15,16)/t5-,8-,9-,10-/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)=43.2171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.3 g/mol  logS: -0.6899  SlogP: -2.467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761562  Sterimol/B1: 2.43887  Sterimol/B2: 3.2722  Sterimol/B3: 4.36606
  Sterimol/B4: 6.58884  Sterimol/L: 15.2802 
 
 Surface and Volume Properties
  Accessible surface: 520.392  Positive charged surface: 341.624  Negative charged surface: 178.768  Volume: 256.5
  Hydrophobic surface: 225.497  Hydrophilic surface: 294.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.