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APOLLO-ZINC02158085

 MMsINC code: MMs00050753
Type: Neutral
Formula: C16H13ClFN5O2
SMILES:   Clc1c2c(ncc1C(=O)NC(=O)Nc1ccc(F)cc1)n(nc2C)C
InChI:   InChI=1/C16H13ClFN5O2/c1-8-12-13(17)11(7-19-14(12)23(2)22-8)15(24)21-16(25)20-10-5-3-9(18)4-6-10/h3-7H,1-2H3,(H2,20,21,24,25)

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Potential Energy
Epot(MMFF94)=85.4217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.764 g/mol  logS: -5.08171  SlogP: 3.39032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104356  Sterimol/B1: 2.13318  Sterimol/B2: 2.54297  Sterimol/B3: 3.00606
  Sterimol/B4: 7.22007  Sterimol/L: 18.4758 
 
 Surface and Volume Properties
  Accessible surface: 576.529  Positive charged surface: 345.239  Negative charged surface: 225.637  Volume: 304.125
  Hydrophobic surface: 468.748  Hydrophilic surface: 107.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.