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


PUBCHEM-ZINC05257113

 MMsINC code: MMs03228444
Type: Neutral
Formula: C17H19N3O6
SMILES:   O1C(C2OC(OC2C1N1C=CC(=NC1=O)N)c1ccc(OC)cc1)CO
InChI:   InChI=1/C17H19N3O6/c1-23-10-4-2-9(3-5-10)16-25-13-11(8-21)24-15(14(13)26-16)20-7-6-12(18)19-17(20)22/h2-7,11,13-16,21H,8H2,1H3,(H2,18,19,22)/t11-,13-,14+,15-,16+/m0/s1

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)=92.1062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.354 g/mol  logS: -2.61062  SlogP: 0.597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258247  Sterimol/B1: 2.53721  Sterimol/B2: 5.03548  Sterimol/B3: 6.02381
  Sterimol/B4: 6.59769  Sterimol/L: 13.8852 
 
 Surface and Volume Properties
  Accessible surface: 588.663  Positive charged surface: 406.684  Negative charged surface: 181.98  Volume: 316
  Hydrophobic surface: 370.24  Hydrophilic surface: 218.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.