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IBS-ZINC05340739

 MMsINC code: MMs01939912
Type: Neutral
Formula: C18H16ClN3O2
SMILES:   Clc1ccccc1NC(=O)c1[nH]nc(c1)-c1ccc(C)c(C)c1O
InChI:   InChI=1/C18H16ClN3O2/c1-10-7-8-12(17(23)11(10)2)15-9-16(22-21-15)18(24)20-14-6-4-3-5-13(14)19/h3-9,23H,1-2H3,(H,20,24)(H,21,22)

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Potential Energy
Epot(MMFF94)=93.3058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.798 g/mol  logS: -5.34574  SlogP: 4.30484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107629  Sterimol/B1: 2.89067  Sterimol/B2: 2.89821  Sterimol/B3: 3.10874
  Sterimol/B4: 5.9065  Sterimol/L: 18.7452 
 
 Surface and Volume Properties
  Accessible surface: 579.153  Positive charged surface: 303.346  Negative charged surface: 275.808  Volume: 310.75
  Hydrophobic surface: 455.38  Hydrophilic surface: 123.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.