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PUBCHEM-ZINC05933583

 MMsINC code: MMs03451485
Type: Neutral
Formula: C5H4IN3O
SMILES:   Ic1ccc(nc1)NN=O
InChI:   InChI=1/C5H4IN3O/c6-4-1-2-5(7-3-4)8-9-10/h1-3H,(H,7,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.011 g/mol  logS: -1.58375  SlogP: 1.7795  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.21586e-07  Sterimol/B1: 2.35669  Sterimol/B2: 2.35931  Sterimol/B3: 2.6041
  Sterimol/B4: 4.85407  Sterimol/L: 12.2327 
 
 Surface and Volume Properties
  Accessible surface: 333.299  Positive charged surface: 112.036  Negative charged surface: 221.263  Volume: 142.75
  Hydrophobic surface: 287.546  Hydrophilic surface: 45.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.