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


CHEMDIV-ZINC07004223

MMsINC code: MMs01070334

Type: Neutral
Formula: C19H20ClN5O2
SMILES:   Clc1cc(C)c(NC(=O)C2CCCN(C2)c2ncnc3onc(c23)C)cc1
InChI:   InChI=1/C19H20ClN5O2/c1-11-8-14(20)5-6-15(11)23-18(26)13-4-3-7-25(9-13)17-16-12(2)24-27-19(16)22-10-21-17/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H,23,26)/t13-/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)=116.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.855 g/mol  logS: -5.29738  SlogP: 3.74314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114459  Sterimol/B1: 3.41707  Sterimol/B2: 4.77707  Sterimol/B3: 5.29737
  Sterimol/B4: 6.81102  Sterimol/L: 17.4181 
 
 Surface and Volume Properties
  Accessible surface: 617.299  Positive charged surface: 362.677  Negative charged surface: 251.058  Volume: 347.875
  Hydrophobic surface: 483.153  Hydrophilic surface: 134.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.