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MAYBRIDGE-ZINC04382678

 MMsINC code: MMs02173203
Type: Neutral
Formula: C5H5N3O4
SMILES:   o1c(ccc1[N+](=O)[O-])/C(=N\O)/N
InChI:   InChI=1/C5H5N3O4/c6-5(7-9)3-1-2-4(12-3)8(10)11/h1-2,9H,(H2,6,7)

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Potential Energy
Epot(MMFF94)=46.3333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.112 g/mol  logS: -2.30528  SlogP: 0.2823  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.53666e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09785  Sterimol/B3: 2.41573
  Sterimol/B4: 5.11921  Sterimol/L: 11.926 
 
 Surface and Volume Properties
  Accessible surface: 337.418  Positive charged surface: 161.423  Negative charged surface: 175.995  Volume: 130.875
  Hydrophobic surface: 85.9348  Hydrophilic surface: 251.4832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.