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NCID-ZINC04878158

 MMsINC code: MMs02411527
Type: Neutral
Formula: C16H18N4O8
SMILES:   O1C(C(OC(=O)C)C(OC(=O)C)C1COC(=O)C)c1n[nH]c2c1N=CNC2=O
InChI:   InChI=1/C16H18N4O8/c1-6(21)25-4-9-13(26-7(2)22)15(27-8(3)23)14(28-9)11-10-12(20-19-11)16(24)18-5-17-10/h5,9,13-15H,4H2,1-3H3,(H,19,20)(H,17,18,24)/t9-,13-,14+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=59.2989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.34 g/mol  logS: -2.34124  SlogP: -0.2252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155647  Sterimol/B1: 2.28349  Sterimol/B2: 4.54303  Sterimol/B3: 4.94802
  Sterimol/B4: 10.0606  Sterimol/L: 15.3417 
 
 Surface and Volume Properties
  Accessible surface: 639.745  Positive charged surface: 413.613  Negative charged surface: 226.132  Volume: 330.25
  Hydrophobic surface: 350.982  Hydrophilic surface: 288.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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.