MMsINC Database Search


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MMsINC code: MMs02656655

Type: Neutral
Formula: C₉H₆IN

SMILES:

Ic1nccc2c1cccc2

InChI:

InChI=1/C9H6IN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0411 kcal/mol

Physical Properties
Molecular Weight: 255.058 g/mol	logS: -3.3074	SlogP: 2.8394	Reactive groups: 0

Topological Properties
Globularity: 2.047e-07	Sterimol/B1: 2.35639	Sterimol/B2: 2.35961	Sterimol/B3: 3.13855
Sterimol/B4: 6.88758	Sterimol/L: 9.84079

Surface and Volume Properties
Accessible surface: 348.023	Positive charged surface: 143.265	Negative charged surface: 193.687	Volume: 166.5
Hydrophobic surface: 329.87	Hydrophilic surface: 18.153

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