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KEYORGANICS-ZINC01402089

 MMsINC code: MMs02107173
Type: Neutral
Formula: C16H10ClFN2O
SMILES:   Clc1ccc(cc1)-c1nc(Oc2ccc(F)cc2)ncc1
InChI:   InChI=1/C16H10ClFN2O/c17-12-3-1-11(2-4-12)15-9-10-19-16(20-15)21-14-7-5-13(18)6-8-14/h1-10H

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Potential Energy
Epot(MMFF94)=59.8903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.72 g/mol  logS: -6.09664  SlogP: 4.7284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415679  Sterimol/B1: 2.85661  Sterimol/B2: 3.33792  Sterimol/B3: 3.68559
  Sterimol/B4: 5.82485  Sterimol/L: 17.7561 
 
 Surface and Volume Properties
  Accessible surface: 518.401  Positive charged surface: 247.036  Negative charged surface: 265.829  Volume: 263.375
  Hydrophobic surface: 492.146  Hydrophilic surface: 26.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.