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MAYBRIDGE-ZINC00118050

 MMsINC code: MMs02134665
Type: Neutral
Formula: C17H17FN4O
SMILES:   Fc1ccc(-n2ncc(C#N)c2NC(=O)C2CCCCC2)cc1
InChI:   InChI=1/C17H17FN4O/c18-14-6-8-15(9-7-14)22-16(13(10-19)11-20-22)21-17(23)12-4-2-1-3-5-12/h6-9,11-12H,1-5H2,(H,21,23)

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Potential Energy
Epot(MMFF94)=96.7864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.348 g/mol  logS: -4.55257  SlogP: 3.40188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817694  Sterimol/B1: 2.94686  Sterimol/B2: 4.15582  Sterimol/B3: 5.04897
  Sterimol/B4: 6.17766  Sterimol/L: 14.4106 
 
 Surface and Volume Properties
  Accessible surface: 543.03  Positive charged surface: 330.694  Negative charged surface: 212.336  Volume: 292.875
  Hydrophobic surface: 451.941  Hydrophilic surface: 91.089
 
 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.