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ASINEX-ZINC00972712

 MMsINC code: MMs00226867
Type: Neutral
Formula: C21H17ClN4O2
SMILES:   Clc1ccccc1C(=O)Nc1cc2nn(nc2cc1C)-c1ccc(OC)cc1
InChI:   InChI=1/C21H17ClN4O2/c1-13-11-19-20(25-26(24-19)14-7-9-15(28-2)10-8-14)12-18(13)23-21(27)16-5-3-4-6-17(16)22/h3-12H,1-2H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.846 g/mol  logS: -5.78966  SlogP: 4.64322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00693093  Sterimol/B1: 2.28771  Sterimol/B2: 2.90487  Sterimol/B3: 2.90574
  Sterimol/B4: 8.72427  Sterimol/L: 21.6104 
 
 Surface and Volume Properties
  Accessible surface: 651.71  Positive charged surface: 352.274  Negative charged surface: 299.436  Volume: 354.625
  Hydrophobic surface: 575.346  Hydrophilic surface: 76.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.