MMsINC Database Search


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MMsINC code: MMs03369183

Type: Neutral
Formula: C₁₇H₁₅BrN₂O₃

SMILES:

Brc1cc(NC(=O)C(=O)c2ccccc2NC(=O)C)ccc1C

InChI:

InChI=1/C17H15BrN2O3/c1-10-7-8-12(9-14(10)18)20-17(23)16(22)13-5-3-4-6-15(13)19-11(2)21/h3-9H,1-2H3,(H,19,21)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.443 kcal/mol

Physical Properties
Molecular Weight: 375.222 g/mol	logS: -5.14653	SlogP: 3.53732	Reactive groups: 0

Topological Properties
Globularity: 0.0144724	Sterimol/B1: 2.69064	Sterimol/B2: 3.29023	Sterimol/B3: 4.81369
Sterimol/B4: 5.53442	Sterimol/L: 16.5979

Surface and Volume Properties
Accessible surface: 578.634	Positive charged surface: 287.685	Negative charged surface: 290.949	Volume: 307.375
Hydrophobic surface: 474.272	Hydrophilic surface: 104.362

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.