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CHEMBRIDGE-ZINC02359322

 MMsINC code: MMs00708158
Type: Neutral
Formula: C21H16ClN3O2
SMILES:   Clc1ccc(cc1)C(=O)Nc1cc2ncn(c2cc1)-c1ccccc1OC
InChI:   InChI=1/C21H16ClN3O2/c1-27-20-5-3-2-4-19(20)25-13-23-17-12-16(10-11-18(17)25)24-21(26)14-6-8-15(22)9-7-14/h2-13H,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=118.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.831 g/mol  logS: -6.27711  SlogP: 4.9398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634428  Sterimol/B1: 2.05824  Sterimol/B2: 2.25152  Sterimol/B3: 5.17483
  Sterimol/B4: 6.97863  Sterimol/L: 20.2689 
 
 Surface and Volume Properties
  Accessible surface: 637.143  Positive charged surface: 352.233  Negative charged surface: 284.91  Volume: 344.875
  Hydrophobic surface: 566.934  Hydrophilic surface: 70.209
 
 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.