MMsINC Database Search


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MMsINC code: MMs01466139

Type: Neutral
Formula: C₁₄H₁₂INO

SMILES:

Ic1cc(ccc1)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C14H12INO/c1-10-4-2-7-13(8-10)16-14(17)11-5-3-6-12(15)9-11/h2-9H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8708 kcal/mol

Physical Properties
Molecular Weight: 337.16 g/mol	logS: -4.82031	SlogP: 3.85192	Reactive groups: 0

Topological Properties
Globularity: 0.0231284	Sterimol/B1: 2.2124	Sterimol/B2: 3.82024	Sterimol/B3: 4.23716
Sterimol/B4: 5.68196	Sterimol/L: 14.6648

Surface and Volume Properties
Accessible surface: 483.82	Positive charged surface: 216.159	Negative charged surface: 267.661	Volume: 248.125
Hydrophobic surface: 446.815	Hydrophilic surface: 37.005

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.