MMsINC Database Search


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MMsINC code: MMs02658104

Type: Neutral
Formula: C₉H₆INO

SMILES:

Ic1nccc2c1cc(O)cc2

InChI:

InChI=1/C9H6INO/c10-9-8-5-7(12)2-1-6(8)3-4-11-9/h1-5,12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8558 kcal/mol

Physical Properties
Molecular Weight: 271.057 g/mol	logS: -2.94545	SlogP: 2.545	Reactive groups: 0

Topological Properties
Globularity: 0.00710545	Sterimol/B1: 2.34659	Sterimol/B2: 2.36941	Sterimol/B3: 2.53949
Sterimol/B4: 7.67973	Sterimol/L: 10.556

Surface and Volume Properties
Accessible surface: 361.447	Positive charged surface: 158.565	Negative charged surface: 191.81	Volume: 170.875
Hydrophobic surface: 290.702	Hydrophilic surface: 70.745

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.