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ASINEX-ZINC00579794

 MMsINC code: MMs00140290
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-/m0/s1

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Potential Energy
Epot(MMFF94)=76.8628 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: 0.0658442  Sterimol/B1: 2.27928  Sterimol/B2: 2.60528  Sterimol/B3: 4.99374
  Sterimol/B4: 5.57024  Sterimol/L: 15.7119 
 
 Surface and Volume Properties
  Accessible surface: 498.919  Positive charged surface: 281.766  Negative charged surface: 217.153  Volume: 252.625
  Hydrophobic surface: 421.121  Hydrophilic surface: 77.798
 
 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.