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PUBCHEM-ZINC00967742

 MMsINC code: MMs02746060
Type: Neutral
Formula: C15H19Cl2N3O
SMILES:   Clc1cc(Cl)ccc1CC(n1ncnc1)C(O)C(C)(C)C
InChI:   InChI=1/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=94.1857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.243 g/mol  logS: -3.90532  SlogP: 3.87117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164109  Sterimol/B1: 2.23145  Sterimol/B2: 4.00308  Sterimol/B3: 5.09625
  Sterimol/B4: 6.2478  Sterimol/L: 14.6208 
 
 Surface and Volume Properties
  Accessible surface: 507.079  Positive charged surface: 257.229  Negative charged surface: 249.85  Volume: 298.875
  Hydrophobic surface: 384.12  Hydrophilic surface: 122.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.