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ACROSORGANICS-ZINC04262373

 MMsINC code: MMs00017467
Type: Neutral
Formula: C4H3N3O4
SMILES:   O=C1NC=[NH+]C([O-])=C1[N+](=O)[O-]
InChI:   InChI=1/C4H3N3O4/c8-3-2(7(10)11)4(9)6-1-5-3/h1H,(H2,5,6,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.085 g/mol  logS: -1.58849  SlogP: -2.8986  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.57007e-07  Sterimol/B1: 2.15018  Sterimol/B2: 2.15382  Sterimol/B3: 4.11617
  Sterimol/B4: 4.52276  Sterimol/L: 9.16712 
 
 Surface and Volume Properties
  Accessible surface: 280.951  Positive charged surface: 143.407  Negative charged surface: 137.544  Volume: 110.75
  Hydrophobic surface: 36.7471  Hydrophilic surface: 244.2039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 2
  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.