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ASINEX-ZINC00863646

 MMsINC code: MMs00198455
Type: Neutral
Formula: C22H17ClN4O2
SMILES:   Clc1n(nc(C)c1\C=N\NC(=O)c1cc2c(cc1O)cccc2)-c1ccccc1
InChI:   InChI=1/C22H17ClN4O2/c1-14-19(21(23)27(26-14)17-9-3-2-4-10-17)13-24-25-22(29)18-11-15-7-5-6-8-16(15)12-20(18)28/h2-13,28H,1H3,(H,25,29)/b24-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.857 g/mol  logS: -6.56693  SlogP: 4.45682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00706816  Sterimol/B1: 2.12105  Sterimol/B2: 2.53224  Sterimol/B3: 3.05064
  Sterimol/B4: 8.90685  Sterimol/L: 20.975 
 
 Surface and Volume Properties
  Accessible surface: 668.918  Positive charged surface: 346.279  Negative charged surface: 311.418  Volume: 369
  Hydrophobic surface: 554.319  Hydrophilic surface: 114.599
 
 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
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Ions/Tautomers related molecules: no related molecules available.