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IBS-ZINC02228506

 MMsINC code: MMs01809451
Type: Neutral
Formula: C20H17Cl2N3O
SMILES:   Clc1cc(Cl)ccc1\C=C\1/CCc2c(cccc2)C/1(O)Cn1ncnc1
InChI:   InChI=1/C20H17Cl2N3O/c21-17-8-6-15(19(22)10-17)9-16-7-5-14-3-1-2-4-18(14)20(16,26)11-25-13-23-12-24-25/h1-4,6,8-10,12-13,26H,5,7,11H2/b16-9-/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=122.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.282 g/mol  logS: -5.57388  SlogP: 5.08037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252405  Sterimol/B1: 2.3746  Sterimol/B2: 3.86851  Sterimol/B3: 4.40938
  Sterimol/B4: 8.35395  Sterimol/L: 13.9661 
 
 Surface and Volume Properties
  Accessible surface: 556.483  Positive charged surface: 302.195  Negative charged surface: 254.288  Volume: 344.25
  Hydrophobic surface: 483.821  Hydrophilic surface: 72.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.