MMsINC Database Search


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MMsINC code: MMs00019496

Type: Neutral
Formula: C₈H₆IN

SMILES:

Ic1cc2c([nH]cc2)cc1

InChI:

InChI=1/C8H6IN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3039 kcal/mol

Physical Properties
Molecular Weight: 243.047 g/mol	logS: -2.6663	SlogP: 2.7725	Reactive groups: 0

Topological Properties
Globularity: 2.23998e-07	Sterimol/B1: 2.35691	Sterimol/B2: 2.35909	Sterimol/B3: 3.17274
Sterimol/B4: 4.72784	Sterimol/L: 11.3885

Surface and Volume Properties
Accessible surface: 342.146	Positive charged surface: 129.018	Negative charged surface: 207.316	Volume: 154.25
Hydrophobic surface: 289.803	Hydrophilic surface: 52.343

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.