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APOLLO-ZINC00165980

 MMsINC code: MMs00047980
Type: Neutral
Formula: C12H9Cl3N2O
SMILES:   Clc1cccc(Cl)c1CC=1NC(=O)C=C(N=1)CCl
InChI:   InChI=1/C12H9Cl3N2O/c13-6-7-4-12(18)17-11(16-7)5-8-9(14)2-1-3-10(8)15/h1-4H,5-6H2,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=32.4274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.576 g/mol  logS: -5.02863  SlogP: 3.18687  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.189586  Sterimol/B1: 4.44749  Sterimol/B2: 4.6457  Sterimol/B3: 4.81051
  Sterimol/B4: 4.83471  Sterimol/L: 12.1195 
 
 Surface and Volume Properties
  Accessible surface: 470.539  Positive charged surface: 193.05  Negative charged surface: 277.489  Volume: 242.875
  Hydrophobic surface: 316.946  Hydrophilic surface: 153.593
 
 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.