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


CHEMBLOCK-ZINC01424796

 MMsINC code: MMs00520408
Type: Neutral
Formula: C15H17N3O4
SMILES:   O(C)c1cc(ccc1)C(=O)Nc1cn(nc1)CCCC(O)=O
InChI:   InChI=1/C15H17N3O4/c1-22-13-5-2-4-11(8-13)15(21)17-12-9-16-18(10-12)7-3-6-14(19)20/h2,4-5,8-10H,3,6-7H2,1H3,(H,17,21)(H,19,20)

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)=57.3886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.318 g/mol  logS: -1.81483  SlogP: 2.2752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204886  Sterimol/B1: 2.62028  Sterimol/B2: 3.07222  Sterimol/B3: 3.67849
  Sterimol/B4: 5.21223  Sterimol/L: 20.4471 
 
 Surface and Volume Properties
  Accessible surface: 570.096  Positive charged surface: 390.7  Negative charged surface: 179.395  Volume: 281.375
  Hydrophobic surface: 389.348  Hydrophilic surface: 180.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00520409
CHEMBLOCK-ZINC01424796