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NCID-ZINC04934102

 MMsINC code: MMs02416943
Type: Neutral
Formula: C9H12N2O6
SMILES:   O1CC(O)C(O)C(O)C1C1=CNC(=O)NC1=O
InChI:   InChI=1/C9H12N2O6/c12-4-2-17-7(6(14)5(4)13)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=31.9982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.203 g/mol  logS: -0.1065  SlogP: -2.8088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17677  Sterimol/B1: 2.68974  Sterimol/B2: 3.12644  Sterimol/B3: 4.12643
  Sterimol/B4: 4.32504  Sterimol/L: 12.3122 
 
 Surface and Volume Properties
  Accessible surface: 400.45  Positive charged surface: 276.952  Negative charged surface: 123.499  Volume: 195.25
  Hydrophobic surface: 131.256  Hydrophilic surface: 269.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.