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APOLLO-ZINC00170166

 MMsINC code: MMs00048481
Type: Neutral
Formula: C12H8ClF3N2O
SMILES:   Clc1cc(cnc1Oc1cc(N)ccc1)C(F)(F)F
InChI:   InChI=1/C12H8ClF3N2O/c13-10-4-7(12(14,15)16)6-18-11(10)19-9-3-1-2-8(17)5-9/h1-6H,17H2

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Potential Energy
Epot(MMFF94)=65.6424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.656 g/mol  logS: -3.73243  SlogP: 4.4398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108545  Sterimol/B1: 2.26744  Sterimol/B2: 3.75698  Sterimol/B3: 4.9565
  Sterimol/B4: 5.22065  Sterimol/L: 13.2484 
 
 Surface and Volume Properties
  Accessible surface: 463.584  Positive charged surface: 204.427  Negative charged surface: 259.157  Volume: 226.25
  Hydrophobic surface: 290.874  Hydrophilic surface: 172.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.