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


IFLAB-ZINC00473362

 MMsINC code: MMs01978995
Type: Neutral
Formula: C15H15N3O3
SMILES:   O=C1N(C)C(=O)N(C)C(NC(=O)\C=C\c2ccccc2)=C1
InChI:   InChI=1/C15H15N3O3/c1-17-12(10-14(20)18(2)15(17)21)16-13(19)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,19)/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)=37.1037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.303 g/mol  logS: -3.00212  SlogP: 1.1812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375769  Sterimol/B1: 2.14236  Sterimol/B2: 2.15885  Sterimol/B3: 4.17023
  Sterimol/B4: 5.64788  Sterimol/L: 17.3416 
 
 Surface and Volume Properties
  Accessible surface: 519.738  Positive charged surface: 321.587  Negative charged surface: 198.151  Volume: 266.125
  Hydrophobic surface: 401.986  Hydrophilic surface: 117.752
 
 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.