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PUBCHEM-ZINC04405298

 MMsINC code: MMs03119327
Type: Neutral
Formula: C9H12N2O4
SMILES:   O1C2COC1C(O)(O)CC2n1ccnc1
InChI:   InChI=1/C9H12N2O4/c12-9(13)3-6(11-2-1-10-5-11)7-4-14-8(9)15-7/h1-2,5-8,12-13H,3-4H2/t6-,7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=71.5213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.205 g/mol  logS: -0.19945  SlogP: -0.6542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219294  Sterimol/B1: 2.71764  Sterimol/B2: 3.66235  Sterimol/B3: 4.1088
  Sterimol/B4: 4.39351  Sterimol/L: 10.8665 
 
 Surface and Volume Properties
  Accessible surface: 371.855  Positive charged surface: 277.161  Negative charged surface: 94.6938  Volume: 182.5
  Hydrophobic surface: 215.369  Hydrophilic surface: 156.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.