MMsINC Database Search


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MMsINC code: MMs00164227

Type: Neutral
Formula: C₁₇H₁₂INO

SMILES:

Ic1ccc(cc1)C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C17H12INO/c18-14-10-8-13(9-11-14)17(20)19-16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.706 kcal/mol

Physical Properties
Molecular Weight: 373.193 g/mol	logS: -6.22427	SlogP: 4.6967	Reactive groups: 0

Topological Properties
Globularity: 0.0169576	Sterimol/B1: 2.26478	Sterimol/B2: 2.91964	Sterimol/B3: 3.04727
Sterimol/B4: 6.98273	Sterimol/L: 16.5265

Surface and Volume Properties
Accessible surface: 523.338	Positive charged surface: 210.202	Negative charged surface: 302.064	Volume: 279.375
Hydrophobic surface: 490.935	Hydrophilic surface: 32.403

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.