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PUBCHEM-ZINC05116728

 MMsINC code: MMs03204419
Type: Neutral
Formula: C4H5N3O
SMILES:   O=Nc1nccn1C
InChI:   InChI=1/C4H5N3O/c1-7-3-2-5-4(7)6-8/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.104 g/mol  logS: -0.94179  SlogP: 1.1772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049633  Sterimol/B1: 2.09877  Sterimol/B2: 2.51279  Sterimol/B3: 3.49135
  Sterimol/B4: 5.1598  Sterimol/L: 7.97152 
 
 Surface and Volume Properties
  Accessible surface: 269.564  Positive charged surface: 169.655  Negative charged surface: 99.9084  Volume: 100.5
  Hydrophobic surface: 218.715  Hydrophilic surface: 50.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.