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ASINEX-ZINC00579793

 MMsINC code: MMs00140289
Type: Neutral
Formula: C14H13ClN2O2
SMILES:   Clc1cc(OC(C(=O)Nc2cccnc2)C)ccc1
InChI:   InChI=1/C14H13ClN2O2/c1-10(19-13-6-2-4-11(15)8-13)14(18)17-12-5-3-7-16-9-12/h2-10H,1H3,(H,17,18)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=85.7264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.723 g/mol  logS: -3.23505  SlogP: 3.141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540118  Sterimol/B1: 2.23602  Sterimol/B2: 3.67059  Sterimol/B3: 4.77309
  Sterimol/B4: 5.10333  Sterimol/L: 16.2145 
 
 Surface and Volume Properties
  Accessible surface: 500.15  Positive charged surface: 279.494  Negative charged surface: 220.656  Volume: 253.75
  Hydrophobic surface: 420.451  Hydrophilic surface: 79.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.