MMsINC Database Search


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MMsINC code: MMs00583606

Type: Neutral
Formula: C₁₄H₁₁BrN₂O₂

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccccc1C(=O)N

InChI:

InChI=1/C14H11BrN2O2/c15-10-5-3-4-9(8-10)14(19)17-12-7-2-1-6-11(12)13(16)18/h1-8H,(H2,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6476 kcal/mol

Physical Properties
Molecular Weight: 319.158 g/mol	logS: -4.69738	SlogP: 2.8003	Reactive groups: 0

Topological Properties
Globularity: 0.0224475	Sterimol/B1: 2.68922	Sterimol/B2: 3.1471	Sterimol/B3: 3.46171
Sterimol/B4: 6.37239	Sterimol/L: 14.0443

Surface and Volume Properties
Accessible surface: 487.637	Positive charged surface: 222.002	Negative charged surface: 265.635	Volume: 253.875
Hydrophobic surface: 366.351	Hydrophilic surface: 121.286

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.