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


ENAMINE-ZINC03441627

 MMsINC code: MMs01444468
Type: Neutral
Formula: C15H17N3O4
SMILES:   o1nc(nc1CCC(O)=O)CC(=O)Nc1cccc(C)c1C
InChI:   InChI=1/C15H17N3O4/c1-9-4-3-5-11(10(9)2)16-13(19)8-12-17-14(22-18-12)6-7-15(20)21/h3-5H,6-8H2,1-2H3,(H,16,19)(H,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)=68.2472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.318 g/mol  logS: -2.90853  SlogP: 1.88478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435387  Sterimol/B1: 2.39062  Sterimol/B2: 3.77097  Sterimol/B3: 4.94078
  Sterimol/B4: 5.03304  Sterimol/L: 18.9181 
 
 Surface and Volume Properties
  Accessible surface: 557.691  Positive charged surface: 340.874  Negative charged surface: 216.817  Volume: 278.5
  Hydrophobic surface: 377.43  Hydrophilic surface: 180.261
 
 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


MMs01444469
ENAMINE-ZINC03441627