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APOLLO-ZINC02146824

 MMsINC code: MMs00050464
Type: Neutral
Formula: C3H3N3O2
SMILES:   O=[N+]([O-])n1nccc1
InChI:   InChI=1/C3H3N3O2/c7-6(8)5-3-1-2-4-5/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.076 g/mol  logS: -0.58756  SlogP: -0.0771  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.75011e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0977  Sterimol/B3: 2.89005
  Sterimol/B4: 3.78038  Sterimol/L: 8.3152 
 
 Surface and Volume Properties
  Accessible surface: 253.02  Positive charged surface: 104.069  Negative charged surface: 148.951  Volume: 87.5
  Hydrophobic surface: 117.869  Hydrophilic surface: 135.151
 
 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.