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ENAMINE-ZINC02651597

 MMsINC code: MMs01275798
Type: Neutral
Formula: C13H8FN3OS
SMILES:   s1c2cc(F)ccc2nc1NC(=O)c1ncccc1
InChI:   InChI=1/C13H8FN3OS/c14-8-4-5-9-11(7-8)19-13(16-9)17-12(18)10-3-1-2-6-15-10/h1-7H,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=53.0331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.291 g/mol  logS: -3.83148  SlogP: 3.0827  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.29929e-07  Sterimol/B1: 2.17703  Sterimol/B2: 2.19297  Sterimol/B3: 3.02839
  Sterimol/B4: 4.86986  Sterimol/L: 16.2996 
 
 Surface and Volume Properties
  Accessible surface: 466.689  Positive charged surface: 251  Negative charged surface: 215.689  Volume: 231.25
  Hydrophobic surface: 372.394  Hydrophilic surface: 94.295
 
 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.