MMsINC Database Search


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MMsINC code: MMs02805410

Type: Neutral
Formula: C₁₀H₈INO

SMILES:

Ic1c2c([nH]cc2C(=O)C)ccc1

InChI:

InChI=1/C10H8INO/c1-6(13)7-5-12-9-4-2-3-8(11)10(7)9/h2-5,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7425 kcal/mol

Physical Properties
Molecular Weight: 285.084 g/mol	logS: -2.97857	SlogP: 2.9751	Reactive groups: 0

Topological Properties
Globularity: 0.0632871	Sterimol/B1: 2.17735	Sterimol/B2: 3.97603	Sterimol/B3: 4.58331
Sterimol/B4: 5.00784	Sterimol/L: 10.5918

Surface and Volume Properties
Accessible surface: 375.007	Positive charged surface: 162.289	Negative charged surface: 208.452	Volume: 185.25
Hydrophobic surface: 292.832	Hydrophilic surface: 82.175

Pharmacophoric Properties
Hydrogen bond donors: 1	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.