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ASINEX-ZINC00778328

 MMsINC code: MMs00158063
Type: Neutral
Formula: C20H20ClN5O
SMILES:   Clc1ccc(cc1)COc1ccc(NC(Nc2nc(cc(n2)C)C)=N)cc1
InChI:   InChI=1/C20H20ClN5O/c1-13-11-14(2)24-20(23-13)26-19(22)25-17-7-9-18(10-8-17)27-12-15-3-5-16(21)6-4-15/h3-11H,12H2,1-2H3,(H3,22,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.867 g/mol  logS: -6.13676  SlogP: 5.05101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230409  Sterimol/B1: 2.13505  Sterimol/B2: 2.85571  Sterimol/B3: 3.69839
  Sterimol/B4: 8.00226  Sterimol/L: 22.7535 
 
 Surface and Volume Properties
  Accessible surface: 692.836  Positive charged surface: 403.018  Negative charged surface: 289.817  Volume: 359.875
  Hydrophobic surface: 582.202  Hydrophilic surface: 110.634
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.