MMsINC Database Search


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MMsINC code: MMs01230056

Type: Neutral
Formula: C₁₄H₁₂BrNO₂

SMILES:

Brc1ccc(NC(=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C14H12BrNO2/c1-18-13-8-2-10(3-9-13)14(17)16-12-6-4-11(15)5-7-12/h2-9H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.55 kcal/mol

Physical Properties
Molecular Weight: 306.159 g/mol	logS: -4.49564	SlogP: 3.71	Reactive groups: 0

Topological Properties
Globularity: 0.0134644	Sterimol/B1: 2.47914	Sterimol/B2: 2.62566	Sterimol/B3: 2.90988
Sterimol/B4: 5.09267	Sterimol/L: 17.6864

Surface and Volume Properties
Accessible surface: 501.685	Positive charged surface: 253.881	Negative charged surface: 247.804	Volume: 253.25
Hydrophobic surface: 453.955	Hydrophilic surface: 47.73

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.