MMsINC Database Search


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MMsINC code: MMs00000192

Type: Neutral
Formula: C₁₂H₉IN₃+

SMILES:

Ic1ccc(cc1)-c1[nH+]c2n(c1)C=CC=N2

InChI:

InChI=1/C12H8IN3/c13-10-4-2-9(3-5-10)11-8-16-7-1-6-14-12(16)15-11/h1-8H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6695 kcal/mol

Physical Properties
Molecular Weight: 322.129 g/mol	logS: -4.42541	SlogP: 2.7604	Reactive groups: 0

Topological Properties
Globularity: 9.38865e-07	Sterimol/B1: 2.35775	Sterimol/B2: 2.35825	Sterimol/B3: 3.32001
Sterimol/B4: 4.10565	Sterimol/L: 15.649

Surface and Volume Properties
Accessible surface: 445.472	Positive charged surface: 244.455	Negative charged surface: 201.017	Volume: 228.25
Hydrophobic surface: 326.42	Hydrophilic surface: 119.052

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

MMs00000193
ACDBLOCKS-ZINC00337783