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


PUBCHEM-ZINC00985169

 MMsINC code: MMs02749772
Type: Neutral
Formula: C20H18N4O5
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1occc1)-c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C20H18N4O5/c1-25-13-7-10(8-14(26-2)18(13)27-3)17-16-15(12-5-4-6-28-12)11(9-21)19(22)29-20(16)24-23-17/h4-8,15H,22H2,1-3H3,(H,23,24)/t15-/m1/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)=110.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.387 g/mol  logS: -5.33264  SlogP: 2.91368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228253  Sterimol/B1: 2.54696  Sterimol/B2: 3.46666  Sterimol/B3: 6.62837
  Sterimol/B4: 8.50039  Sterimol/L: 15.4262 
 
 Surface and Volume Properties
  Accessible surface: 623.77  Positive charged surface: 425.756  Negative charged surface: 198.014  Volume: 353.75
  Hydrophobic surface: 417.152  Hydrophilic surface: 206.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.