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APOLLO-ZINC00161043

 MMsINC code: MMs00046047
Type: Neutral
Formula: C11H8Cl3N3O
SMILES:   Clc1n(cnc1Cl)CC(=O)Nc1cc(Cl)ccc1
InChI:   InChI=1/C11H8Cl3N3O/c12-7-2-1-3-8(4-7)16-9(18)5-17-6-15-10(13)11(17)14/h1-4,6H,5H2,(H,16,18)

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Potential Energy
Epot(MMFF94)=46.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.564 g/mol  logS: -4.70493  SlogP: 3.7484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882104  Sterimol/B1: 2.55976  Sterimol/B2: 3.491  Sterimol/B3: 4.43775
  Sterimol/B4: 5.31585  Sterimol/L: 15.2631 
 
 Surface and Volume Properties
  Accessible surface: 492.193  Positive charged surface: 193.474  Negative charged surface: 298.719  Volume: 242.625
  Hydrophobic surface: 428.199  Hydrophilic surface: 63.994
 
 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.