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


IBS-ZINC00946722

 MMsINC code: MMs01758661
Type: Neutral
Formula: C19H18N4O5
SMILES:   O(C)c1cc(ccc1OC)-c1n[nH]c(c1)C(=O)N\N=C\c1cc(O)c(O)cc1
InChI:   InChI=1/C19H18N4O5/c1-27-17-6-4-12(8-18(17)28-2)13-9-14(22-21-13)19(26)23-20-10-11-3-5-15(24)16(25)7-11/h3-10,24-25H,1-2H3,(H,21,22)(H,23,26)/b20-10+

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)=119.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.376 g/mol  logS: -3.89915  SlogP: 2.269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00278565  Sterimol/B1: 1.99616  Sterimol/B2: 2.39795  Sterimol/B3: 2.48519
  Sterimol/B4: 7.51452  Sterimol/L: 22.415 
 
 Surface and Volume Properties
  Accessible surface: 675.124  Positive charged surface: 449.206  Negative charged surface: 225.918  Volume: 346.5
  Hydrophobic surface: 416.45  Hydrophilic surface: 258.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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.