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IBS-ZINC05451723

 MMsINC code: MMs01948471
Type: Neutral
Formula: C18H13ClFN3O
SMILES:   Clc1ccc(cc1)-c1n[nH]c2NC(=O)CC(c12)c1ccccc1F
InChI:   InChI=1/C18H13ClFN3O/c19-11-7-5-10(6-8-11)17-16-13(12-3-1-2-4-14(12)20)9-15(24)21-18(16)23-22-17/h1-8,13H,9H2,(H2,21,22,23,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=78.2755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.773 g/mol  logS: -5.46697  SlogP: 4.3433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255266  Sterimol/B1: 2.62402  Sterimol/B2: 3.54925  Sterimol/B3: 5.26026
  Sterimol/B4: 7.23084  Sterimol/L: 14.0173 
 
 Surface and Volume Properties
  Accessible surface: 526.589  Positive charged surface: 252.248  Negative charged surface: 274.342  Volume: 294.875
  Hydrophobic surface: 399.752  Hydrophilic surface: 126.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.