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


IBS-ZINC00314562

MMsINC code: MMs01734761

Type: Neutral
Formula: C16H17N3O3
SMILES:   O(C)c1c(OC)cc(cc1OC)-c1nc2c(n1C)ccnc2
InChI:   InChI=1/C16H17N3O3/c1-19-12-5-6-17-9-11(12)18-16(19)10-7-13(20-2)15(22-4)14(8-10)21-3/h5-9H,1-4H3

Download   format file 
Drug Similarity  |  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)=104.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.33 g/mol  logS: -3.27725  SlogP: 3.0203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448582  Sterimol/B1: 2.14283  Sterimol/B2: 3.85476  Sterimol/B3: 4.01532
  Sterimol/B4: 7.74849  Sterimol/L: 15.8903 
 
 Surface and Volume Properties
  Accessible surface: 536.658  Positive charged surface: 449.803  Negative charged surface: 86.8547  Volume: 286.375
  Hydrophobic surface: 479.645  Hydrophilic surface: 57.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.