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APOLLO-ZINC02511827

 MMsINC code: MMs00052450
Type: Neutral
Formula: C12H10FIN2O2
SMILES:   Ic1n(ncc1C(OCC)=O)-c1ccc(F)cc1
InChI:   InChI=1/C12H10FIN2O2/c1-2-18-12(17)10-7-15-16(11(10)14)9-5-3-8(13)4-6-9/h3-7H,2H2,1H3

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Potential Energy
Epot(MMFF94)=65.7281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.126 g/mol  logS: -3.84549  SlogP: 2.7927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165109  Sterimol/B1: 2.52341  Sterimol/B2: 3.24085  Sterimol/B3: 3.29417
  Sterimol/B4: 5.25254  Sterimol/L: 16.4217 
 
 Surface and Volume Properties
  Accessible surface: 482.081  Positive charged surface: 242.897  Negative charged surface: 239.183  Volume: 244.25
  Hydrophobic surface: 416.954  Hydrophilic surface: 65.127
 
 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.