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PUBCHEM-ZINC05974218

 MMsINC code: MMs03469871
Type: Neutral
Formula: C12H14N2O4
SMILES:   O1C(C(O)C(O)C1CO)C=1n2c(ncc2)C=CC=1
InChI:   InChI=1/C12H14N2O4/c15-6-8-10(16)11(17)12(18-8)7-2-1-3-9-13-4-5-14(7)9/h1-5,8,10-12,15-17H,6H2/t8-,10-,11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=85.8467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.254 g/mol  logS: -0.59838  SlogP: -0.7677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199081  Sterimol/B1: 3.25807  Sterimol/B2: 3.62427  Sterimol/B3: 4.09657
  Sterimol/B4: 5.88067  Sterimol/L: 11.816 
 
 Surface and Volume Properties
  Accessible surface: 435.785  Positive charged surface: 291.511  Negative charged surface: 144.274  Volume: 223.125
  Hydrophobic surface: 259.781  Hydrophilic surface: 176.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.