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PUBCHEM-ZINC02390474

 MMsINC code: MMs02886993
Type: Neutral
Formula: C4H5N3O2
SMILES:   O=[N+]([O-])n1ncc(c1)C
InChI:   InChI=1/C4H5N3O2/c1-4-2-5-6(3-4)7(8)9/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.103 g/mol  logS: -0.74803  SlogP: 0.23132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267442  Sterimol/B1: 2.10272  Sterimol/B2: 2.51221  Sterimol/B3: 2.79091
  Sterimol/B4: 4.20154  Sterimol/L: 9.75645 
 
 Surface and Volume Properties
  Accessible surface: 281.798  Positive charged surface: 132.137  Negative charged surface: 149.66  Volume: 106.75
  Hydrophobic surface: 151.381  Hydrophilic surface: 130.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.