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PUBCHEM-ZINC01439378

 MMsINC code: MMs02805808
Type: Neutral
Formula: C7H7IN2
SMILES:   Ic1ccc(cc1)C(N)=N
InChI:   InChI=1/C7H7IN2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H3,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.051 g/mol  logS: -2.82928  SlogP: 1.57527  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.91635e-07  Sterimol/B1: 2.35575  Sterimol/B2: 2.36025  Sterimol/B3: 2.4737
  Sterimol/B4: 5.01025  Sterimol/L: 11.7498 
 
 Surface and Volume Properties
  Accessible surface: 341.257  Positive charged surface: 137.987  Negative charged surface: 203.27  Volume: 157.125
  Hydrophobic surface: 230.614  Hydrophilic surface: 110.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02805809
PUBCHEM-ZINC01439378