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PUBCHEM-ZINC00025432

 MMsINC code: MMs02626969
Type: Neutral
Formula: C15H17Cl2N3O2
SMILES:   Clc1c(cccc1Cl)CCC(n1cc(nc1)C(=O)N)C(O)C
InChI:   InChI=1/C15H17Cl2N3O2/c1-9(21)13(20-7-12(15(18)22)19-8-20)6-5-10-3-2-4-11(16)14(10)17/h2-4,7-9,13,21H,5-6H2,1H3,(H2,18,22)/t9-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=56.8014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.226 g/mol  logS: -3.91254  SlogP: 2.93897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100657  Sterimol/B1: 2.49673  Sterimol/B2: 3.42471  Sterimol/B3: 4.17462
  Sterimol/B4: 8.02761  Sterimol/L: 15.0288 
 
 Surface and Volume Properties
  Accessible surface: 555.624  Positive charged surface: 288.867  Negative charged surface: 266.756  Volume: 300.75
  Hydrophobic surface: 365.558  Hydrophilic surface: 190.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.