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


IBS-ZINC05025163

 MMsINC code: MMs01913298
Type: Neutral
Formula: C12H17N3O4
SMILES:   O=C\1N(CC=C)C(=O)NC(=O)/C/1=C(\NCCO)/CC
InChI:   InChI=1/C12H17N3O4/c1-3-6-15-11(18)9(10(17)14-12(15)19)8(4-2)13-5-7-16/h3,13,16H,1,4-7H2,2H3,(H,14,17,19)/b9-8-

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)=16.5723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.285 g/mol  logS: -1.27252  SlogP: -0.5032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918538  Sterimol/B1: 2.18597  Sterimol/B2: 2.95911  Sterimol/B3: 3.99624
  Sterimol/B4: 7.39937  Sterimol/L: 11.6935 
 
 Surface and Volume Properties
  Accessible surface: 486.329  Positive charged surface: 329.908  Negative charged surface: 156.421  Volume: 247.375
  Hydrophobic surface: 236.853  Hydrophilic surface: 249.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01913299
IBS-ZINC05025163