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NCID-ZINC01674071

 MMsINC code: MMs02309793
Type: Neutral
Formula: C8H9N3O6
SMILES:   O=C1NC(=O)N(C=C1[N+](=O)[O-])CCCC(O)=O
InChI:   InChI=1/C8H9N3O6/c12-6(13)2-1-3-10-4-5(11(16)17)7(14)9-8(10)15/h4H,1-3H2,(H,12,13)(H,9,14,15)

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Potential Energy
Epot(MMFF94)=-0.203348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.175 g/mol  logS: -1.21285  SlogP: -0.4789  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0798731  Sterimol/B1: 2.82836  Sterimol/B2: 3.97767  Sterimol/B3: 4.00145
  Sterimol/B4: 5.04931  Sterimol/L: 13.7444 
 
 Surface and Volume Properties
  Accessible surface: 413.755  Positive charged surface: 215.287  Negative charged surface: 198.468  Volume: 187.875
  Hydrophobic surface: 116.073  Hydrophilic surface: 297.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02309794
NCID-ZINC01674071