MMsINC Database Search


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MMsINC code: MMs00661258

Type: Neutral
Formula: C₂₀H₁₆BrN₃O₂

SMILES:

Brc1cc(cnc1)C(=O)Nc1ccccc1C(=O)Nc1ccccc1C

InChI:

InChI=1/C20H16BrN3O2/c1-13-6-2-4-8-17(13)23-20(26)16-7-3-5-9-18(16)24-19(25)14-10-15(21)12-22-11-14/h2-12H,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.058 kcal/mol

Physical Properties
Molecular Weight: 410.271 g/mol	logS: -5.31758	SlogP: 4.65712	Reactive groups: 0

Topological Properties
Globularity: 0.048177	Sterimol/B1: 2.44673	Sterimol/B2: 4.3817	Sterimol/B3: 5.92477
Sterimol/B4: 6.35674	Sterimol/L: 16.8539

Surface and Volume Properties
Accessible surface: 620.46	Positive charged surface: 322.023	Negative charged surface: 298.436	Volume: 347
Hydrophobic surface: 557.439	Hydrophilic surface: 63.021

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.