MMsINC Database Search


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MMsINC code: MMs00639530

Type: Neutral
Formula: C₁₅H₁₃IN₂O₂

SMILES:

Ic1cc(ccc1C)C(=O)Nc1ccccc1C(=O)N

InChI:

InChI=1/C15H13IN2O2/c1-9-6-7-10(8-12(9)16)15(20)18-13-5-3-2-4-11(13)14(17)19/h2-8H,1H3,(H2,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.414 kcal/mol

Physical Properties
Molecular Weight: 380.185 g/mol	logS: -4.75898	SlogP: 2.95082	Reactive groups: 0

Topological Properties
Globularity: 0.0179254	Sterimol/B1: 2.55772	Sterimol/B2: 3.43853	Sterimol/B3: 4.77434
Sterimol/B4: 5.05366	Sterimol/L: 15.1668

Surface and Volume Properties
Accessible surface: 513.765	Positive charged surface: 244.657	Negative charged surface: 269.108	Volume: 276.875
Hydrophobic surface: 392.549	Hydrophilic surface: 121.216

Pharmacophoric Properties
Hydrogen bond donors: 2	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.