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ASINEX-ZINC00078396

 MMsINC code: MMs00070657
Type: Neutral
Formula: C17H15ClN2O3
SMILES:   Clc1ccc(cc1)C1(O)N(N=C(C1)C)C(=O)c1ccc(O)cc1
InChI:   InChI=1/C17H15ClN2O3/c1-11-10-17(23,13-4-6-14(18)7-5-13)20(19-11)16(22)12-2-8-15(21)9-3-12/h2-9,21,23H,10H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=97.8869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.771 g/mol  logS: -3.99484  SlogP: 3.4242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132515  Sterimol/B1: 2.27272  Sterimol/B2: 3.32657  Sterimol/B3: 4.87159
  Sterimol/B4: 9.35593  Sterimol/L: 14.7528 
 
 Surface and Volume Properties
  Accessible surface: 546.628  Positive charged surface: 280.045  Negative charged surface: 266.583  Volume: 295.875
  Hydrophobic surface: 433.636  Hydrophilic surface: 112.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.