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NCID-ZINC05608299

 MMsINC code: MMs02480297
Type: Neutral
Formula: C16H15Cl2N3O6
SMILES:   Clc1cc(Cl)ccc1\C=N/C1=CN(C2OC(CO)C(O)C2O)C(=O)NC1=O
InChI:   InChI=1/C16H15Cl2N3O6/c17-8-2-1-7(9(18)3-8)4-19-10-5-21(16(26)20-14(10)25)15-13(24)12(23)11(6-22)27-15/h1-5,11-13,15,22-24H,6H2,(H,20,25,26)/b19-4-/t11-,12+,13-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=165.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.217 g/mol  logS: -3.301  SlogP: 0.2445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212679  Sterimol/B1: 3.511  Sterimol/B2: 4.91005  Sterimol/B3: 5.03771
  Sterimol/B4: 5.551  Sterimol/L: 14.6548 
 
 Surface and Volume Properties
  Accessible surface: 572.536  Positive charged surface: 293.012  Negative charged surface: 279.525  Volume: 323.375
  Hydrophobic surface: 306.56  Hydrophilic surface: 265.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: no related molecules available.