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PUBCHEM-ZINC05386100

 MMsINC code: MMs03254864
Type: Neutral
Formula: C19H17Cl2FN2O
SMILES:   Clc1cc(Cl)ccc1C(CCOc1ccc(F)cc1)Cn1ccnc1
InChI:   InChI=1/C19H17Cl2FN2O/c20-15-1-6-18(19(21)11-15)14(12-24-9-8-23-13-24)7-10-25-17-4-2-16(22)3-5-17/h1-6,8-9,11,13-14H,7,10,12H2/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=64.5995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.262 g/mol  logS: -5.39709  SlogP: 5.8483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115623  Sterimol/B1: 3.26159  Sterimol/B2: 3.28002  Sterimol/B3: 5.35978
  Sterimol/B4: 8.06382  Sterimol/L: 16.5324 
 
 Surface and Volume Properties
  Accessible surface: 598.113  Positive charged surface: 309.994  Negative charged surface: 288.119  Volume: 336.875
  Hydrophobic surface: 560.565  Hydrophilic surface: 37.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.