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PUBCHEM-ZINC04100066

 MMsINC code: MMs03091510
Type: Neutral
Formula: C14H12I2N4
SMILES:   Ic1ccc(\N=C(\N)/C(=N/c2ccc(I)cc2)/N)cc1
InChI:   InChI=1/C14H12I2N4/c15-9-1-5-11(6-2-9)19-13(17)14(18)20-12-7-3-10(16)4-8-12/h1-8H,(H2,17,19)(H2,18,20)

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Potential Energy
Epot(MMFF94)=63.6505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.086 g/mol  logS: -5.96796  SlogP: 3.5734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668431  Sterimol/B1: 2.7614  Sterimol/B2: 3.13257  Sterimol/B3: 4.23723
  Sterimol/B4: 4.87448  Sterimol/L: 20.0535 
 
 Surface and Volume Properties
  Accessible surface: 579.575  Positive charged surface: 243.901  Negative charged surface: 335.674  Volume: 300.5
  Hydrophobic surface: 470.038  Hydrophilic surface: 109.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.