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NCID-ZINC01709553

 MMsINC code: MMs02336953
Type: Neutral
Formula: C4H5N3O
SMILES:   [O-][n+]1cc(ncc1)N
InChI:   InChI=1/C4H5N3O/c5-4-3-7(8)2-1-6-4/h1-3H,(H2,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.08238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.104 g/mol  logS: 0.76597  SlogP: -0.7028  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.7564e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09905  Sterimol/B3: 2.41313
  Sterimol/B4: 5.38769  Sterimol/L: 8.57726 
 
 Surface and Volume Properties
  Accessible surface: 261.754  Positive charged surface: 151.869  Negative charged surface: 109.886  Volume: 97.5
  Hydrophobic surface: 127.944  Hydrophilic surface: 133.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.