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


IBS-ZINC02350910

 MMsINC code: MMs01840314
Type: Neutral
Formula: C22H21ClN4
SMILES:   Clc1ccc(NC=2n3ncc(c3N=C(C=2)C(C)(C)C)-c2ccccc2)cc1
InChI:   InChI=1/C22H21ClN4/c1-22(2,3)19-13-20(25-17-11-9-16(23)10-12-17)27-21(26-19)18(14-24-27)15-7-5-4-6-8-15/h4-14,25H,1-3H3

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)=130.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.891 g/mol  logS: -6.62214  SlogP: 6.2462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128323  Sterimol/B1: 3.56766  Sterimol/B2: 3.71489  Sterimol/B3: 3.8807
  Sterimol/B4: 8.34562  Sterimol/L: 16.1701 
 
 Surface and Volume Properties
  Accessible surface: 645.02  Positive charged surface: 365.204  Negative charged surface: 279.816  Volume: 368.25
  Hydrophobic surface: 564.185  Hydrophilic surface: 80.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.