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ASINEX-ZINC00759588

 MMsINC code: MMs00157616
Type: Tautomer
Formula: C21H23N5S
SMILES:   s1cc(nc1Nc1ccc(N(CC)CC)cc1)-c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C21H23N5S/c1-4-25(5-2)17-11-9-16(10-12-17)23-21-24-18(14-27-21)20-15(3)22-19-8-6-7-13-26(19)20/h6-14H,4-5H2,1-3H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=100.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.516 g/mol  logS: -4.96661  SlogP: 5.40232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160102  Sterimol/B1: 2.19676  Sterimol/B2: 3.81259  Sterimol/B3: 4.0298
  Sterimol/B4: 6.39374  Sterimol/L: 19.6974 
 
 Surface and Volume Properties
  Accessible surface: 659.675  Positive charged surface: 399.299  Negative charged surface: 260.376  Volume: 372.375
  Hydrophobic surface: 544.475  Hydrophilic surface: 115.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00157615
ASINEX-ZINC00759588