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


IBS-ZINC05100829

 MMsINC code: MMs01922733
Type: Neutral
Formula: C21H17ClN6O
SMILES:   Clc1cc(ccc1)\C=N\n1c2nc3c(nc2c(C(=O)NCC=C)c1N)cccc3
InChI:   InChI=1/C21H17ClN6O/c1-2-10-24-21(29)17-18-20(27-16-9-4-3-8-15(16)26-18)28(19(17)23)25-12-13-6-5-7-14(22)11-13/h2-9,11-12H,1,10,23H2,(H,24,29)/b25-12+

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)=118.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.861 g/mol  logS: -5.96234  SlogP: 3.6181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805361  Sterimol/B1: 2.42387  Sterimol/B2: 2.59602  Sterimol/B3: 5.64689
  Sterimol/B4: 10.8733  Sterimol/L: 17.9108 
 
 Surface and Volume Properties
  Accessible surface: 706.708  Positive charged surface: 371.155  Negative charged surface: 335.553  Volume: 370.5
  Hydrophobic surface: 497.457  Hydrophilic surface: 209.251
 
 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.