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CHEMBLOCK-ZINC01432355

 MMsINC code: MMs00524388
Type: Neutral
Formula: C18H13ClFN3O
SMILES:   Clc1ccc(cc1)-c1n[nH]c2NC(=O)CC(c12)c1ccc(F)cc1
InChI:   InChI=1/C18H13ClFN3O/c19-12-5-1-11(2-6-12)17-16-14(10-3-7-13(20)8-4-10)9-15(24)21-18(16)23-22-17/h1-8,14H,9H2,(H2,21,22,23,24)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9858 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: 0.25386  Sterimol/B1: 2.50668  Sterimol/B2: 4.33916  Sterimol/B3: 5.36602
  Sterimol/B4: 6.65617  Sterimol/L: 13.992 
 
 Surface and Volume Properties
  Accessible surface: 526.935  Positive charged surface: 248.557  Negative charged surface: 278.378  Volume: 294.875
  Hydrophobic surface: 401.221  Hydrophilic surface: 125.714
 
 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.