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IFLAB-ZINC00429773

 MMsINC code: MMs01978885
Type: Neutral
Formula: C14H9F2N3OS
SMILES:   s1c2c(nc1NNC(=O)c1ccccc1)c(F)cc(F)c2
InChI:   InChI=1/C14H9F2N3OS/c15-9-6-10(16)12-11(7-9)21-14(17-12)19-18-13(20)8-4-2-1-3-5-8/h1-7H,(H,17,19)(H,18,20)

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Potential Energy
Epot(MMFF94)=65.2882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.308 g/mol  logS: -4.92897  SlogP: 3.3314  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.323e-07  Sterimol/B1: 2.17651  Sterimol/B2: 2.19349  Sterimol/B3: 3.18487
  Sterimol/B4: 5.30056  Sterimol/L: 16.8279 
 
 Surface and Volume Properties
  Accessible surface: 505.232  Positive charged surface: 224.072  Negative charged surface: 281.16  Volume: 254.125
  Hydrophobic surface: 403.998  Hydrophilic surface: 101.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.