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ASINEX-ZINC04160806

 MMsINC code: MMs00312128
Type: Neutral
Formula: C17H15N5S
SMILES:   s1c2c(nc1Cn1nc(nn1)-c1ccc(cc1)CC)cccc2
InChI:   InChI=1/C17H15N5S/c1-2-12-7-9-13(10-8-12)17-19-21-22(20-17)11-16-18-14-5-3-4-6-15(14)23-16/h3-10H,2,11H2,1H3

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Potential Energy
Epot(MMFF94)=67.7935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.408 g/mol  logS: -5.1891  SlogP: 3.82687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546736  Sterimol/B1: 3.41359  Sterimol/B2: 3.93972  Sterimol/B3: 4.17799
  Sterimol/B4: 5.53407  Sterimol/L: 18.1898 
 
 Surface and Volume Properties
  Accessible surface: 584.131  Positive charged surface: 319.798  Negative charged surface: 264.333  Volume: 300.375
  Hydrophobic surface: 468.388  Hydrophilic surface: 115.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.