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NCID-ZINC01719606

 MMsINC code: MMs02344741
Type: Neutral
Formula: C4H5N3O
SMILES:   [O-][n+]1cccnc1N
InChI:   InChI=1/C4H5N3O/c5-4-6-2-1-3-7(4)8/h1-3H,(H2,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.104 g/mol  logS: -0.94365  SlogP: -0.7028  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.60664e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09889  Sterimol/B3: 3.62864
  Sterimol/B4: 3.85408  Sterimol/L: 8.54169 
 
 Surface and Volume Properties
  Accessible surface: 260.76  Positive charged surface: 156.944  Negative charged surface: 103.816  Volume: 97.625
  Hydrophobic surface: 133.194  Hydrophilic surface: 127.566
 
 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.