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ASINEX-ZINC04938541

 MMsINC code: MMs00406360
Type: Neutral
Formula: C13H10FN5OS
SMILES:   s1ccnc1NC(=O)c1nnn(c1C)-c1ccccc1F
InChI:   InChI=1/C13H10FN5OS/c1-8-11(12(20)16-13-15-6-7-21-13)17-18-19(8)10-5-3-2-4-9(10)14/h2-7H,1H3,(H,15,16,20)

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Potential Energy
Epot(MMFF94)=63.9509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.321 g/mol  logS: -3.2617  SlogP: 2.42362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207399  Sterimol/B1: 2.15762  Sterimol/B2: 2.18879  Sterimol/B3: 3.29924
  Sterimol/B4: 5.4932  Sterimol/L: 17.1709 
 
 Surface and Volume Properties
  Accessible surface: 501.119  Positive charged surface: 250.934  Negative charged surface: 250.185  Volume: 256.75
  Hydrophobic surface: 386.093  Hydrophilic surface: 115.026
 
 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: no related molecules available.