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NCID-ZINC04878358

 MMsINC code: MMs02411597
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-/m1/s1

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Potential Energy
Epot(MMFF94)=73.4489 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: 0.12678  Sterimol/B1: 2.18765  Sterimol/B2: 3.98645  Sterimol/B3: 4.41619
  Sterimol/B4: 8.9939  Sterimol/L: 15.7736 
 
 Surface and Volume Properties
  Accessible surface: 618.012  Positive charged surface: 392.196  Negative charged surface: 225.816  Volume: 337
  Hydrophobic surface: 392.571  Hydrophilic surface: 225.441
 
 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.