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PUBCHEM-ZINC05857344

 MMsINC code: MMs03420420
Type: Neutral
Formula: C14H16ClN3O3
SMILES:   Clc1cc(-n2nc(OC(C(OCC)=O)C)nc2C)ccc1
InChI:   InChI=1/C14H16ClN3O3/c1-4-20-13(19)9(2)21-14-16-10(3)18(17-14)12-7-5-6-11(15)8-12/h5-9H,4H2,1-3H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=57.1123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.753 g/mol  logS: -4.14254  SlogP: 2.55952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559023  Sterimol/B1: 2.77589  Sterimol/B2: 4.0157  Sterimol/B3: 4.67186
  Sterimol/B4: 5.55836  Sterimol/L: 18.1796 
 
 Surface and Volume Properties
  Accessible surface: 574.764  Positive charged surface: 318.834  Negative charged surface: 255.93  Volume: 283.5
  Hydrophobic surface: 451.813  Hydrophilic surface: 122.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.