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


IBS-ZINC00507991

 MMsINC code: MMs01743045
Type: Neutral
Formula: C11H15N3O3
SMILES:   O=C1N(CC(C)=C)C(=O)NC(=O)N1CC(C)=C
InChI:   InChI=1/C11H15N3O3/c1-7(2)5-13-9(15)12-10(16)14(11(13)17)6-8(3)4/h1,3,5-6H2,2,4H3,(H,12,15,16)

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)=-50.8907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.259 g/mol  logS: -1.23935  SlogP: 1.7058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922988  Sterimol/B1: 3.15775  Sterimol/B2: 3.66051  Sterimol/B3: 4.2279
  Sterimol/B4: 4.42934  Sterimol/L: 13.2313 
 
 Surface and Volume Properties
  Accessible surface: 436.159  Positive charged surface: 272.405  Negative charged surface: 163.754  Volume: 225.25
  Hydrophobic surface: 241.847  Hydrophilic surface: 194.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.