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NCID-ZINC05608707

 MMsINC code: MMs02480372
Type: Neutral
Formula: C16H15Cl2N3O6
SMILES:   Clc1cc(ccc1Cl)\C=N/C1=CN(C2OC(CO)C(O)C2O)C(=O)NC1=O
InChI:   InChI=1/C16H15Cl2N3O6/c17-8-2-1-7(3-9(8)18)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)=206.005 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: 0.23271  Sterimol/B1: 4.64836  Sterimol/B2: 4.7834  Sterimol/B3: 4.91
  Sterimol/B4: 5.10837  Sterimol/L: 15.0606 
 
 Surface and Volume Properties
  Accessible surface: 568.423  Positive charged surface: 296.235  Negative charged surface: 272.188  Volume: 324.875
  Hydrophobic surface: 302.763  Hydrophilic surface: 265.66
 
 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


MMs02480373
NCID-ZINC05608707