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NCID-ZINC05810413

 MMsINC code: MMs02500043
Type: Neutral
Formula: C19H23N3O9
SMILES:   O1CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2N=C(OC)N(C)C(=O)c2cc1
InChI:   InChI=1/C19H23N3O9/c1-9(23)29-13-8-28-18(15(31-11(3)25)14(13)30-10(2)24)22-7-6-12-16(22)20-19(27-5)21(4)17(12)26/h6-7,13-15,18H,8H2,1-5H3/t13-,14-,15-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=64.7862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.405 g/mol  logS: -2.22957  SlogP: 0.627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969884  Sterimol/B1: 3.32423  Sterimol/B2: 5.01281  Sterimol/B3: 5.15618
  Sterimol/B4: 6.42283  Sterimol/L: 17.2755 
 
 Surface and Volume Properties
  Accessible surface: 653.811  Positive charged surface: 450.917  Negative charged surface: 202.894  Volume: 381.375
  Hydrophobic surface: 504.311  Hydrophilic surface: 149.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.