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


NCID-ZINC01731097

 MMsINC code: MMs02353954
Type: Neutral
Formula: C12H17N3O4
SMILES:   O=C1NC(=O)NC(C)=C1\C=C\C(=O)NC(CC)CO
InChI:   InChI=1/C12H17N3O4/c1-3-8(6-16)14-10(17)5-4-9-7(2)13-12(19)15-11(9)18/h4-5,8,16H,3,6H2,1-2H3,(H,14,17)(H2,13,15,18,19)/b5-4+/t8-/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)=19.0245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.285 g/mol  logS: -1.73363  SlogP: -0.4569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758984  Sterimol/B1: 2.39785  Sterimol/B2: 2.68801  Sterimol/B3: 5.5715
  Sterimol/B4: 5.69825  Sterimol/L: 14.9069 
 
 Surface and Volume Properties
  Accessible surface: 499.409  Positive charged surface: 324.494  Negative charged surface: 174.915  Volume: 246.125
  Hydrophobic surface: 251.127  Hydrophilic surface: 248.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.