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NCID-ZINC05208098

 MMsINC code: MMs02448825
Type: Neutral
Formula: C12H14N2O4
SMILES:   O1C(CO)C(O)C(O)C1n1ncc2c1cccc2
InChI:   InChI=1/C12H14N2O4/c15-6-9-10(16)11(17)12(18-9)14-8-4-2-1-3-7(8)5-13-14/h1-5,9-12,15-17H,6H2/t9-,10+,11+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=101.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.254 g/mol  logS: -1.1262  SlogP: -0.2567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923984  Sterimol/B1: 3.13194  Sterimol/B2: 3.54073  Sterimol/B3: 4.26941
  Sterimol/B4: 4.71224  Sterimol/L: 13.0885 
 
 Surface and Volume Properties
  Accessible surface: 454.867  Positive charged surface: 303.35  Negative charged surface: 145.674  Volume: 224.5
  Hydrophobic surface: 299.299  Hydrophilic surface: 155.568
 
 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


MMs02448826
NCID-ZINC05208098