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PUBCHEM-ZINC05691112

 MMsINC code: MMs03350799
Type: Neutral
Formula: C18H16ClN3O2
SMILES:   Clc1cc(-c2n[nH]c(c2)C(=O)Nc2c(cccc2C)C)c(O)cc1
InChI:   InChI=1/C18H16ClN3O2/c1-10-4-3-5-11(2)17(10)20-18(24)15-9-14(21-22-15)13-8-12(19)6-7-16(13)23/h3-9,23H,1-2H3,(H,20,24)(H,21,22)

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Potential Energy
Epot(MMFF94)=87.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.798 g/mol  logS: -5.03229  SlogP: 4.30484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745663  Sterimol/B1: 2.18713  Sterimol/B2: 3.92897  Sterimol/B3: 4.78975
  Sterimol/B4: 6.67234  Sterimol/L: 17.734 
 
 Surface and Volume Properties
  Accessible surface: 583.478  Positive charged surface: 301.524  Negative charged surface: 281.954  Volume: 312.5
  Hydrophobic surface: 459.286  Hydrophilic surface: 124.192
 
 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.