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


CHEMDIV-ZINC04920358

 MMsINC code: MMs00967497
Type: Neutral
Formula: C20H19ClN4O3
SMILES:   Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N2CCN(CC2)c2ncccc2)cc1
InChI:   InChI=1/C20H19ClN4O3/c21-13-4-5-16-14(11-13)15(19(23-16)20(27)28)12-18(26)25-9-7-24(8-10-25)17-3-1-2-6-22-17/h1-6,11,23H,7-10,12H2,(H,27,28)

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)=111.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.85 g/mol  logS: -3.55671  SlogP: 2.80577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630331  Sterimol/B1: 2.33698  Sterimol/B2: 4.9791  Sterimol/B3: 5.69634
  Sterimol/B4: 6.37895  Sterimol/L: 18.7245 
 
 Surface and Volume Properties
  Accessible surface: 640.141  Positive charged surface: 390.523  Negative charged surface: 246.443  Volume: 357.125
  Hydrophobic surface: 489.033  Hydrophilic surface: 151.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00967498
CHEMDIV-ZINC04920358