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PUBCHEM-ZINC05114458

 MMsINC code: MMs03202586
Type: Neutral
Formula: C15H19Cl2N3O4
SMILES:   Clc1cc2n(C3OC(CO)C(O)C3O)c(nc2cc1Cl)NC(C)C
InChI:   InChI=1/C15H19Cl2N3O4/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,5H2,1-2H3,(H,18,19)/t11-,12+,13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=74.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.24 g/mol  logS: -3.78438  SlogP: 1.8704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163342  Sterimol/B1: 2.56558  Sterimol/B2: 2.89159  Sterimol/B3: 5.44857
  Sterimol/B4: 8.18439  Sterimol/L: 14.6839 
 
 Surface and Volume Properties
  Accessible surface: 579.53  Positive charged surface: 322.991  Negative charged surface: 256.54  Volume: 319.75
  Hydrophobic surface: 381.845  Hydrophilic surface: 197.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03202587
PUBCHEM-ZINC05114458