MMsINC Database Search


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MMsINC code: MMs02963549

Type: Neutral
Formula: C₁₅H₁₂BrNO₂

SMILES:

Brc1ccccc1C(=O)Nc1ccccc1C(=O)C

InChI:

InChI=1/C15H12BrNO2/c1-10(18)11-6-3-5-9-14(11)17-15(19)12-7-2-4-8-13(12)16/h2-9H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.744 kcal/mol

Physical Properties
Molecular Weight: 318.17 g/mol	logS: -4.75753	SlogP: 3.904	Reactive groups: 0

Topological Properties
Globularity: 0.0355705	Sterimol/B1: 2.30015	Sterimol/B2: 3.06654	Sterimol/B3: 3.17104
Sterimol/B4: 7.61308	Sterimol/L: 13.8832

Surface and Volume Properties
Accessible surface: 485.263	Positive charged surface: 232.545	Negative charged surface: 252.719	Volume: 261.25
Hydrophobic surface: 439.172	Hydrophilic surface: 46.091

Pharmacophoric Properties
Hydrogen bond donors: 1	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.