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CHEMDIV-ZINC02404888

 MMsINC code: MMs00875143
Type: Neutral
Formula: C18H16ClN3O2
SMILES:   Clc1ccccc1NC(=O)CCc1onc(n1)-c1ccc(cc1)C
InChI:   InChI=1/C18H16ClN3O2/c1-12-6-8-13(9-7-12)18-21-17(24-22-18)11-10-16(23)20-15-5-3-2-4-14(15)19/h2-9H,10-11H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=83.3754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.798 g/mol  logS: -6.30532  SlogP: 4.26969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339558  Sterimol/B1: 2.99838  Sterimol/B2: 3.80042  Sterimol/B3: 4.29161
  Sterimol/B4: 4.89257  Sterimol/L: 20.6945 
 
 Surface and Volume Properties
  Accessible surface: 614.883  Positive charged surface: 323.3  Negative charged surface: 291.583  Volume: 312.75
  Hydrophobic surface: 530.497  Hydrophilic surface: 84.386
 
 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.