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CHEMDIV-ZINC00208647

 MMsINC code: MMs00839958
Type: Neutral
Formula: C20H16ClN3O
SMILES:   Clc1ccc(cc1)-c1nn2c(NC(C)=C(Cc3ccccc3)C2=O)c1
InChI:   InChI=1/C20H16ClN3O/c1-13-17(11-14-5-3-2-4-6-14)20(25)24-19(22-13)12-18(23-24)15-7-9-16(21)10-8-15/h2-10,12,22H,11H2,1H3

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Potential Energy
Epot(MMFF94)=104.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.821 g/mol  logS: -5.90596  SlogP: 4.78587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583579  Sterimol/B1: 2.50132  Sterimol/B2: 3.72674  Sterimol/B3: 3.86005
  Sterimol/B4: 7.99543  Sterimol/L: 18.0312 
 
 Surface and Volume Properties
  Accessible surface: 584.296  Positive charged surface: 278.146  Negative charged surface: 306.15  Volume: 324.5
  Hydrophobic surface: 511.732  Hydrophilic surface: 72.564
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.