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ASINEX-ZINC01781950

 MMsINC code: MMs00257298
Type: Neutral
Formula: C15H14FN3OS
SMILES:   s1cc(c2c1ncnc2NCCCO)-c1ccc(F)cc1
InChI:   InChI=1/C15H14FN3OS/c16-11-4-2-10(3-5-11)12-8-21-15-13(12)14(18-9-19-15)17-6-1-7-20/h2-5,8-9,20H,1,6-7H2,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.361 g/mol  logS: -5.38098  SlogP: 3.2917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829497  Sterimol/B1: 2.23637  Sterimol/B2: 4.1592  Sterimol/B3: 4.68016
  Sterimol/B4: 7.86316  Sterimol/L: 14.0875 
 
 Surface and Volume Properties
  Accessible surface: 510.908  Positive charged surface: 299.703  Negative charged surface: 206.357  Volume: 270.875
  Hydrophobic surface: 378.031  Hydrophilic surface: 132.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.