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CHEMDIV-ZINC06822586

 MMsINC code: MMs01044298
Type: Neutral
Formula: C14H16ClN3O3
SMILES:   Clc1cc(ccc1)-c1oc(nn1)C(=O)NCCCOCC
InChI:   InChI=1/C14H16ClN3O3/c1-2-20-8-4-7-16-12(19)14-18-17-13(21-14)10-5-3-6-11(15)9-10/h3,5-6,9H,2,4,7-8H2,1H3,(H,16,19)

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Potential Energy
Epot(MMFF94)=47.8955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.753 g/mol  logS: -4.73577  SlogP: 2.5464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00700487  Sterimol/B1: 2.37516  Sterimol/B2: 2.37583  Sterimol/B3: 2.96261
  Sterimol/B4: 5.62554  Sterimol/L: 21.0233 
 
 Surface and Volume Properties
  Accessible surface: 590.394  Positive charged surface: 345.117  Negative charged surface: 245.276  Volume: 284.375
  Hydrophobic surface: 435.308  Hydrophilic surface: 155.086
 
 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.