MMsINC Database Search


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MMsINC code: MMs00164216

Type: Neutral
Formula: C₁₇H₁₂INO

SMILES:

Ic1ccc(cc1)C(=O)Nc1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3762 kcal/mol

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

Topological Properties
Globularity: 0.0127106	Sterimol/B1: 2.42237	Sterimol/B2: 2.80276	Sterimol/B3: 4.16237
Sterimol/B4: 4.16247	Sterimol/L: 18.2827

Surface and Volume Properties
Accessible surface: 530.797	Positive charged surface: 219.452	Negative charged surface: 300.274	Volume: 280.875
Hydrophobic surface: 493.702	Hydrophilic surface: 37.095

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.