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


KEYORGANICS-ZINC01384930

 MMsINC code: MMs02095587
Type: Neutral
Formula: C20H17ClN4O
SMILES:   Clc1ccc(-n2nc(C)c(-c3n(nc(c3)C)-c3ccccc3)c2O)cc1
InChI:   InChI=1/C20H17ClN4O/c1-13-12-18(24(22-13)16-6-4-3-5-7-16)19-14(2)23-25(20(19)26)17-10-8-15(21)9-11-17/h3-12,26H,1-2H3

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)=121.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.836 g/mol  logS: -5.39826  SlogP: 4.70084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150254  Sterimol/B1: 3.14147  Sterimol/B2: 4.28204  Sterimol/B3: 5.19447
  Sterimol/B4: 7.69415  Sterimol/L: 16.8804 
 
 Surface and Volume Properties
  Accessible surface: 611.352  Positive charged surface: 303.99  Negative charged surface: 307.361  Volume: 340.75
  Hydrophobic surface: 572.545  Hydrophilic surface: 38.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.