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NCID-ZINC05608700

 MMsINC code: MMs02480370
Type: Ionized
Formula: C16H14Cl2N3O6-
SMILES:   Clc1cc(ccc1Cl)\C=N/C1=CN(C2OC(CO)C(O)C2[O-])C(=O)NC1=O
InChI:   InChI=1/C16H14Cl2N3O6/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/h1-5,11-13,15,22-23H,6H2,(H,20,25,26)/q-1/b19-4-/t11-,12+,13+,15+/m0/s1

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Potential Energy
Epot(MMFF94)=66.9699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.209 g/mol  logS: -3.37252  SlogP: 0.6827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274458  Sterimol/B1: 4.10383  Sterimol/B2: 4.78751  Sterimol/B3: 5.84977
  Sterimol/B4: 6.39578  Sterimol/L: 11.6504 
 
 Surface and Volume Properties
  Accessible surface: 578.602  Positive charged surface: 270.956  Negative charged surface: 307.646  Volume: 328.125
  Hydrophobic surface: 329.824  Hydrophilic surface: 248.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 1  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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MMs02480369
NCID-ZINC05608700