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ASINEX-ZINC04488468

 MMsINC code: MMs00342142
Type: Neutral
Formula: C15H16FN5OS
SMILES:   S(CCNCc1oc(cc1)-c1ccccc1F)c1nnnn1C
InChI:   InChI=1/C15H16FN5OS/c1-21-15(18-19-20-21)23-9-8-17-10-11-6-7-14(22-11)12-4-2-3-5-13(12)16/h2-7,17H,8-10H2,1H3

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Potential Energy
Epot(MMFF94)=53.8666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.391 g/mol  logS: -4.82918  SlogP: 3.1167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495422  Sterimol/B1: 3.36689  Sterimol/B2: 4.28213  Sterimol/B3: 4.52161
  Sterimol/B4: 4.55192  Sterimol/L: 19.7057 
 
 Surface and Volume Properties
  Accessible surface: 606.446  Positive charged surface: 351.31  Negative charged surface: 220.238  Volume: 302.625
  Hydrophobic surface: 488.088  Hydrophilic surface: 118.358
 
 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


MMs00342143
ASINEX-ZINC04488468