MMsINC Database Search


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MMsINC code: MMs00263038

Type: Neutral
Formula: C₁₂H₈IN

SMILES:

Ic1cc2[nH]c3c(c2cc1)cccc3

InChI:

InChI=1/C12H8IN/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2742 kcal/mol

Physical Properties
Molecular Weight: 293.107 g/mol	logS: -4.51298	SlogP: 3.9257	Reactive groups: 0

Topological Properties
Globularity: 9.71296e-08	Sterimol/B1: 2.35602	Sterimol/B2: 2.35998	Sterimol/B3: 2.91571
Sterimol/B4: 5.05055	Sterimol/L: 13.7975

Surface and Volume Properties
Accessible surface: 411.968	Positive charged surface: 156.748	Negative charged surface: 244.364	Volume: 206.375
Hydrophobic surface: 389.098	Hydrophilic surface: 22.87

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.