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NCID-ZINC01590899

 MMsINC code: MMs02245721
Type: Neutral
Formula: C22H16ClN3O
SMILES:   Clc1ccc(cc1)C(=O)Nc1n(nc(c1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H16ClN3O/c23-18-13-11-17(12-14-18)22(27)24-21-15-20(16-7-3-1-4-8-16)25-26(21)19-9-5-2-6-10-19/h1-15H,(H,24,27)

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Potential Energy
Epot(MMFF94)=121.909 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: 0.0122323  Sterimol/B1: 2.75828  Sterimol/B2: 2.77892  Sterimol/B3: 3.92859
  Sterimol/B4: 9.29995  Sterimol/L: 18.272 
 
 Surface and Volume Properties
  Accessible surface: 637.993  Positive charged surface: 279.533  Negative charged surface: 358.46  Volume: 350.25
  Hydrophobic surface: 592.889  Hydrophilic surface: 45.104
 
 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.