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IFLAB-ZINC00115369

 MMsINC code: MMs01974126
Type: Neutral
Formula: C15H10FN3OS
SMILES:   s1cc(nc1NC(=O)c1ncccc1)-c1ccc(F)cc1
InChI:   InChI=1/C15H10FN3OS/c16-11-6-4-10(5-7-11)13-9-21-15(18-13)19-14(20)12-3-1-2-8-17-12/h1-9H,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=66.2612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.329 g/mol  logS: -4.41118  SlogP: 3.5965  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.59175e-07  Sterimol/B1: 2.17779  Sterimol/B2: 2.19221  Sterimol/B3: 4.17431
  Sterimol/B4: 4.76663  Sterimol/L: 17.4375 
 
 Surface and Volume Properties
  Accessible surface: 513.681  Positive charged surface: 267.369  Negative charged surface: 246.312  Volume: 259.5
  Hydrophobic surface: 435.551  Hydrophilic surface: 78.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.