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


IBS-ZINC02195201

 MMsINC code: MMs01798625
Type: Neutral
Formula: C22H20N6O
SMILES:   O=C(NCC=C)c1c2nc3c(nc2n(\N=C/c2ccc(cc2)C)c1N)cccc3
InChI:   InChI=1/C22H20N6O/c1-3-12-24-22(29)18-19-21(27-17-7-5-4-6-16(17)26-19)28(20(18)23)25-13-15-10-8-14(2)9-11-15/h3-11,13H,1,12,23H2,2H3,(H,24,29)/b25-13-

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)=185.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.443 g/mol  logS: -5.70197  SlogP: 3.27312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.332644  Sterimol/B1: 1.969  Sterimol/B2: 2.55215  Sterimol/B3: 8.20036
  Sterimol/B4: 9.14499  Sterimol/L: 14.992 
 
 Surface and Volume Properties
  Accessible surface: 663.854  Positive charged surface: 390.564  Negative charged surface: 273.29  Volume: 371.125
  Hydrophobic surface: 454.476  Hydrophilic surface: 209.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.