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MAYBRIDGE-ZINC00967347

 MMsINC code: MMs02147726
Type: Neutral
Formula: C4H3N3O4
SMILES:   O=C1NC(=O)NC=C1[N+](=O)[O-]
InChI:   InChI=1/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.08421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.085 g/mol  logS: -1.23931  SlogP: -1.0561  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.69171e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09708  Sterimol/B3: 2.42324
  Sterimol/B4: 5.1959  Sterimol/L: 9.58902 
 
 Surface and Volume Properties
  Accessible surface: 278.344  Positive charged surface: 114.825  Negative charged surface: 163.52  Volume: 108.125
  Hydrophobic surface: 37.5995  Hydrophilic surface: 240.7445
 
 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.