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PUBCHEM-ZINC06565854

 MMsINC code: MMs03801000
Type: Neutral
Formula: C17H10IN3O
SMILES:   Ic1ccc(cc1)\C=C(\C#N)/c1nc(O)c2c(n1)cccc2
InChI:   InChI=1/C17H10IN3O/c18-13-7-5-11(6-8-13)9-12(10-19)16-20-15-4-2-1-3-14(15)17(22)21-16/h1-9H,(H,20,21,22)/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.191 g/mol  logS: -5.54131  SlogP: 4.00418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013894  Sterimol/B1: 2.62142  Sterimol/B2: 2.73593  Sterimol/B3: 4.54304
  Sterimol/B4: 4.83624  Sterimol/L: 18.3232 
 
 Surface and Volume Properties
  Accessible surface: 550.412  Positive charged surface: 240.817  Negative charged surface: 304.545  Volume: 293
  Hydrophobic surface: 404.998  Hydrophilic surface: 145.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.