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ASINEX-ZINC00579795

 MMsINC code: MMs00140291
Type: Neutral
Formula: C14H13ClN2O2
SMILES:   Clc1cc(OC(C(=O)Nc2ccncc2)C)ccc1
InChI:   InChI=1/C14H13ClN2O2/c1-10(19-13-4-2-3-11(15)9-13)14(18)17-12-5-7-16-8-6-12/h2-10H,1H3,(H,16,17,18)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=76.8404 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: 0.0414397  Sterimol/B1: 2.48222  Sterimol/B2: 2.63944  Sterimol/B3: 4.93071
  Sterimol/B4: 5.76759  Sterimol/L: 15.769 
 
 Surface and Volume Properties
  Accessible surface: 504.206  Positive charged surface: 285.286  Negative charged surface: 218.921  Volume: 253.375
  Hydrophobic surface: 422.507  Hydrophilic surface: 81.699
 
 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.