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NCID-ZINC05759542

 MMsINC code: MMs02495467
Type: Neutral
Formula: C11H12ClN3O4
SMILES:   Clc1nccc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C11H12ClN3O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2/t6-,8+,9+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=101.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.687 g/mol  logS: -1.05059  SlogP: -0.2083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115042  Sterimol/B1: 2.56854  Sterimol/B2: 2.66788  Sterimol/B3: 4.63354
  Sterimol/B4: 5.36148  Sterimol/L: 13.6328 
 
 Surface and Volume Properties
  Accessible surface: 460.575  Positive charged surface: 298.343  Negative charged surface: 162.231  Volume: 234.375
  Hydrophobic surface: 284.043  Hydrophilic surface: 176.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02495468
NCID-ZINC05759542