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PUBCHEM-ZINC00040804

 MMsINC code: MMs02628827
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-/m0/s1

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Potential Energy
Epot(MMFF94)=66.1729 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: 0.083363  Sterimol/B1: 2.912  Sterimol/B2: 3.4117  Sterimol/B3: 3.58453
  Sterimol/B4: 6.07743  Sterimol/L: 13.6693 
 
 Surface and Volume Properties
  Accessible surface: 474.456  Positive charged surface: 347.268  Negative charged surface: 127.187  Volume: 247.5
  Hydrophobic surface: 301.81  Hydrophilic surface: 172.646
 
 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.