MMsINC Database Search


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MMsINC code: MMs00079925

Type: Neutral
Formula: C₁₅H₁₄BrNO₂

SMILES:

Brc1cc(NC(=O)c2ccccc2OCC)ccc1

InChI:

InChI=1/C15H14BrNO2/c1-2-19-14-9-4-3-8-13(14)15(18)17-12-7-5-6-11(16)10-12/h3-10H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6261 kcal/mol

Physical Properties
Molecular Weight: 320.186 g/mol	logS: -4.82285	SlogP: 4.1001	Reactive groups: 0

Topological Properties
Globularity: 0.0314155	Sterimol/B1: 2.16055	Sterimol/B2: 2.41456	Sterimol/B3: 4.01903
Sterimol/B4: 8.84256	Sterimol/L: 13.3995

Surface and Volume Properties
Accessible surface: 530.144	Positive charged surface: 273.419	Negative charged surface: 256.725	Volume: 272.125
Hydrophobic surface: 475.202	Hydrophilic surface: 54.942

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.