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ASINEX-ZINC04570741

 MMsINC code: MMs00352961
Type: Neutral
Formula: C16H16ClN3O3
SMILES:   Clc1ccc(OC(C(O\N=C(/N)\c2ncccc2)=O)(C)C)cc1
InChI:   InChI=1/C16H16ClN3O3/c1-16(2,22-12-8-6-11(17)7-9-12)15(21)23-20-14(18)13-5-3-4-10-19-13/h3-10H,1-2H3,(H2,18,20)

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Potential Energy
Epot(MMFF94)=155.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.775 g/mol  logS: -4.28854  SlogP: 2.7561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708137  Sterimol/B1: 2.23946  Sterimol/B2: 3.24522  Sterimol/B3: 4.73923
  Sterimol/B4: 8.15934  Sterimol/L: 15.7125 
 
 Surface and Volume Properties
  Accessible surface: 575.865  Positive charged surface: 318.313  Negative charged surface: 257.552  Volume: 298.5
  Hydrophobic surface: 433.305  Hydrophilic surface: 142.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.