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NCID-ZINC05574851

 MMsINC code: MMs02477203
Type: Neutral
Formula: C16H16N6O5
SMILES:   O1C(CN=[N+]=[N-])C(O)C(O)C1N1C=CC(=NC1=O)NC(=O)c1ccccc1
InChI:   InChI=1/C16H16N6O5/c17-21-18-8-10-12(23)13(24)15(27-10)22-7-6-11(20-16(22)26)19-14(25)9-4-2-1-3-5-9/h1-7,10,12-13,15,23-24H,8H2,(H,19,20,25,26)/t10-,12+,13+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=104.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.341 g/mol  logS: -2.49029  SlogP: 0.5212  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0312765  Sterimol/B1: 3.32905  Sterimol/B2: 3.81827  Sterimol/B3: 4.61168
  Sterimol/B4: 5.70431  Sterimol/L: 18.3875 
 
 Surface and Volume Properties
  Accessible surface: 599.159  Positive charged surface: 327.497  Negative charged surface: 271.662  Volume: 314.625
  Hydrophobic surface: 351.136  Hydrophilic surface: 248.023
 
 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.