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CHEMDIV-ZINC06822597

 MMsINC code: MMs01044306
Type: Neutral
Formula: C15H18ClN3O3
SMILES:   Clc1cc(ccc1)-c1oc(nn1)C(=O)NCCCOC(C)C
InChI:   InChI=1/C15H18ClN3O3/c1-10(2)21-8-4-7-17-13(20)15-19-18-14(22-15)11-5-3-6-12(16)9-11/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=52.3639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.78 g/mol  logS: -5.06298  SlogP: 2.9349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155109  Sterimol/B1: 2.11888  Sterimol/B2: 4.25425  Sterimol/B3: 4.32238
  Sterimol/B4: 4.48459  Sterimol/L: 20.9257 
 
 Surface and Volume Properties
  Accessible surface: 611.36  Positive charged surface: 346.057  Negative charged surface: 265.303  Volume: 297.625
  Hydrophobic surface: 435.579  Hydrophilic surface: 175.781
 
 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.