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MMsINC code: MMs00433369

Type: Neutral
Formula: C₁₆H₁₁IN₃+

SMILES:

Ic1cc(ccc1)\C=C(/C#N)\c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C16H10IN3/c17-13-5-3-4-11(9-13)8-12(10-18)16-19-14-6-1-2-7-15(14)20-16/h1-9H,(H,19,20)/p+1/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2132 kcal/mol

Physical Properties
Molecular Weight: 372.189 g/mol	logS: -5.23777	SlogP: 3.65078	Reactive groups: 0

Topological Properties
Globularity: 0.110487	Sterimol/B1: 3.51979	Sterimol/B2: 3.9146	Sterimol/B3: 4.67628
Sterimol/B4: 7.77043	Sterimol/L: 13.9928

Surface and Volume Properties
Accessible surface: 529.933	Positive charged surface: 249.314	Negative charged surface: 280.619	Volume: 279.375
Hydrophobic surface: 410.799	Hydrophilic surface: 119.134

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs00433370
ASINEX-ZINC05003879