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


NCID-ZINC04771791

 MMsINC code: MMs02402863
Type: Neutral
Formula: C15H15N3O3
SMILES:   O=C1NC(=NC(=C1CCC=O)c1ccccc1)NC(=O)C
InChI:   InChI=1/C15H15N3O3/c1-10(20)16-15-17-13(11-6-3-2-4-7-11)12(8-5-9-19)14(21)18-15/h2-4,6-7,9H,5,8H2,1H3,(H2,16,17,18,20,21)

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)=33.2194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.303 g/mol  logS: -2.77517  SlogP: 0.9987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0922358  Sterimol/B1: 3.05479  Sterimol/B2: 3.73929  Sterimol/B3: 4.87231
  Sterimol/B4: 6.09932  Sterimol/L: 14.0239 
 
 Surface and Volume Properties
  Accessible surface: 509.995  Positive charged surface: 319.136  Negative charged surface: 190.859  Volume: 263.625
  Hydrophobic surface: 319.554  Hydrophilic surface: 190.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.