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MAYBRIDGE-ZINC01037295

 MMsINC code: MMs02152125
Type: Neutral
Formula: C22H16ClN3O
SMILES:   Clc1ccccc1C(=O)Nc1n(nc(c1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H16ClN3O/c23-19-14-8-7-13-18(19)22(27)24-21-15-20(16-9-3-1-4-10-16)25-26(21)17-11-5-2-6-12-17/h1-15H,(H,24,27)

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Potential Energy
Epot(MMFF94)=130.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.843 g/mol  logS: -6.94951  SlogP: 5.445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124367  Sterimol/B1: 2.75394  Sterimol/B2: 2.78086  Sterimol/B3: 4.60612
  Sterimol/B4: 9.2158  Sterimol/L: 17.068 
 
 Surface and Volume Properties
  Accessible surface: 627.622  Positive charged surface: 287.928  Negative charged surface: 339.695  Volume: 348.375
  Hydrophobic surface: 592.38  Hydrophilic surface: 35.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.