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PUBCHEM-ZINC01439382

 MMsINC code: MMs02805816
Type: Neutral
Formula: C5H5IN2
SMILES:   Ic1cnccc1N
InChI:   InChI=1/C5H5IN2/c6-4-3-8-2-1-5(4)7/h1-3H,(H2,7,8)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.013 g/mol  logS: -0.83914  SlogP: 1.2684  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.16303e-07  Sterimol/B1: 2.35695  Sterimol/B2: 2.35905  Sterimol/B3: 2.54107
  Sterimol/B4: 6.1265  Sterimol/L: 8.12794 
 
 Surface and Volume Properties
  Accessible surface: 294.578  Positive charged surface: 158.648  Negative charged surface: 135.931  Volume: 127.375
  Hydrophobic surface: 228.394  Hydrophilic surface: 66.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.