MMsINC Database Search


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MMsINC code: MMs00897180

Type: Neutral
Formula: C₁₆H₁₃BrN₂O₃

SMILES:

Brc1ccc(NC(=O)C(=O)c2ccccc2NC(=O)C)cc1

InChI:

InChI=1/C16H13BrN2O3/c1-10(20)18-14-5-3-2-4-13(14)15(21)16(22)19-12-8-6-11(17)7-9-12/h2-9H,1H3,(H,18,20)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.571 kcal/mol

Physical Properties
Molecular Weight: 361.195 g/mol	logS: -4.98606	SlogP: 3.2289	Reactive groups: 0

Topological Properties
Globularity: 0.017603	Sterimol/B1: 2.13586	Sterimol/B2: 2.62114	Sterimol/B3: 2.71533
Sterimol/B4: 8.27055	Sterimol/L: 17.2768

Surface and Volume Properties
Accessible surface: 555.058	Positive charged surface: 266.38	Negative charged surface: 288.678	Volume: 290.125
Hydrophobic surface: 450.531	Hydrophilic surface: 104.527

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.