MMsINC Database Search


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MMsINC code: MMs00724434

Type: Neutral
Formula: C₁₇H₁₄BrNO₂

SMILES:

Brc1cc2c(N(Cc3ccc(cc3C)C)C(=O)C2=O)cc1

InChI:

InChI=1/C17H14BrNO2/c1-10-3-4-12(11(2)7-10)9-19-15-6-5-13(18)8-14(15)16(20)17(19)21/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0272 kcal/mol

Physical Properties
Molecular Weight: 344.208 g/mol	logS: -5.74086	SlogP: 4.06184	Reactive groups: 0

Topological Properties
Globularity: 0.183138	Sterimol/B1: 2.47471	Sterimol/B2: 4.60325	Sterimol/B3: 4.79025
Sterimol/B4: 6.83258	Sterimol/L: 14.5287

Surface and Volume Properties
Accessible surface: 527.653	Positive charged surface: 239.133	Negative charged surface: 288.521	Volume: 287.875
Hydrophobic surface: 432.989	Hydrophilic surface: 94.664

Pharmacophoric Properties
Hydrogen bond donors: 0	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.