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KEYORGANICS-ZINC04003086

 MMsINC code: MMs02115757
Type: Neutral
Formula: C17H13ClFN3O
SMILES:   Clc1ccc(cc1)CO\N=C\c1c[nH]nc1-c1ccc(F)cc1
InChI:   InChI=1/C17H13ClFN3O/c18-15-5-1-12(2-6-15)11-23-21-10-14-9-20-22-17(14)13-3-7-16(19)8-4-13/h1-10H,11H2,(H,20,22)/b21-10+

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Potential Energy
Epot(MMFF94)=78.0356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.762 g/mol  logS: -5.24693  SlogP: 4.6863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803191  Sterimol/B1: 2.4262  Sterimol/B2: 4.80895  Sterimol/B3: 5.48978
  Sterimol/B4: 6.05685  Sterimol/L: 16.5143 
 
 Surface and Volume Properties
  Accessible surface: 562.236  Positive charged surface: 271.297  Negative charged surface: 290.939  Volume: 294.75
  Hydrophobic surface: 441.954  Hydrophilic surface: 120.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.