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NCID-ZINC04878365

 MMsINC code: MMs02411600
Type: Neutral
Formula: C17H19N3O8
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2N=CNC(=O)c2cc1
InChI:   InChI=1/C17H19N3O8/c1-8(21)25-6-12-13(26-9(2)22)14(27-10(3)23)17(28-12)20-5-4-11-15(20)18-7-19-16(11)24/h4-5,7,12-14,17H,6H2,1-3H3,(H,18,19,24)/t12-,13+,14-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=82.5356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.352 g/mol  logS: -2.15502  SlogP: 0.3107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672943  Sterimol/B1: 2.08406  Sterimol/B2: 3.36619  Sterimol/B3: 3.92783
  Sterimol/B4: 9.29167  Sterimol/L: 15.5638 
 
 Surface and Volume Properties
  Accessible surface: 606.055  Positive charged surface: 362.824  Negative charged surface: 243.231  Volume: 334.875
  Hydrophobic surface: 373.036  Hydrophilic surface: 233.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.