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ENAMINE-ZINC03421688

 MMsINC code: MMs01432292
Type: Neutral
Formula: C17H14ClN3O3
SMILES:   Clc1cc(ccc1NC(=O)COC(=O)c1[nH]nc2c1cccc2)C
InChI:   InChI=1/C17H14ClN3O3/c1-10-6-7-14(12(18)8-10)19-15(22)9-24-17(23)16-11-4-2-3-5-13(11)20-21-16/h2-8H,9H2,1H3,(H,19,22)(H,20,21)

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Potential Energy
Epot(MMFF94)=89.3586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.77 g/mol  logS: -5.40689  SlogP: 3.32022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00713058  Sterimol/B1: 2.57352  Sterimol/B2: 2.87145  Sterimol/B3: 3.02548
  Sterimol/B4: 6.2924  Sterimol/L: 19.7679 
 
 Surface and Volume Properties
  Accessible surface: 591.054  Positive charged surface: 304.905  Negative charged surface: 280.594  Volume: 303.375
  Hydrophobic surface: 444.382  Hydrophilic surface: 146.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.