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PUBCHEM-ZINC06419657

 MMsINC code: MMs03721080
Type: Neutral
Formula: C12H18N2O5
SMILES:   O1C2OC(OC2C(O)C1C(O)Cn1ccnc1)(C)C
InChI:   InChI=1/C12H18N2O5/c1-12(2)18-10-8(16)9(17-11(10)19-12)7(15)5-14-4-3-13-6-14/h3-4,6-11,15-16H,5H2,1-2H3/t7-,8+,9+,10+,11-/m1/s1

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Potential Energy
Epot(MMFF94)=90.0552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.285 g/mol  logS: -0.79474  SlogP: -0.2523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655839  Sterimol/B1: 2.27094  Sterimol/B2: 4.0281  Sterimol/B3: 4.17933
  Sterimol/B4: 4.41558  Sterimol/L: 15.5868 
 
 Surface and Volume Properties
  Accessible surface: 485.731  Positive charged surface: 353.712  Negative charged surface: 132.02  Volume: 246.125
  Hydrophobic surface: 293.141  Hydrophilic surface: 192.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.