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PUBCHEM-ZINC02796358

 MMsINC code: MMs02929020
Type: Neutral
Formula: C19H20ClN3O3
SMILES:   Clc1ccc(OCc2oc(cc2)C(=O)N(Cc2nn(cc2)C)C)cc1C
InChI:   InChI=1/C19H20ClN3O3/c1-13-10-15(4-6-17(13)20)25-12-16-5-7-18(26-16)19(24)22(2)11-14-8-9-23(3)21-14/h4-10H,11-12H2,1-3H3

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Potential Energy
Epot(MMFF94)=85.3959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.84 g/mol  logS: -4.29342  SlogP: 4.71812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713976  Sterimol/B1: 2.98556  Sterimol/B2: 3.23431  Sterimol/B3: 5.6409
  Sterimol/B4: 5.96641  Sterimol/L: 20.3795 
 
 Surface and Volume Properties
  Accessible surface: 670.68  Positive charged surface: 416.15  Negative charged surface: 254.53  Volume: 350.625
  Hydrophobic surface: 585.264  Hydrophilic surface: 85.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.