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NCID-ZINC04775774

 MMsINC code: MMs02404305
Type: Neutral
Formula: C11H12ClN3O4
SMILES:   Clc1ncnc2n(ccc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C11H12ClN3O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2/t6-,7+,8+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=90.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.687 g/mol  logS: -2.31885  SlogP: -0.2083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114984  Sterimol/B1: 2.42503  Sterimol/B2: 3.37838  Sterimol/B3: 3.85106
  Sterimol/B4: 5.8815  Sterimol/L: 13.7689 
 
 Surface and Volume Properties
  Accessible surface: 469.767  Positive charged surface: 295.197  Negative charged surface: 169.557  Volume: 234.875
  Hydrophobic surface: 259.393  Hydrophilic surface: 210.374
 
 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: no related molecules available.