MMsINC Database Search


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MMsINC code: MMs00079927

Type: Neutral
Formula: C₁₄H₁₂BrNO₂

SMILES:

Brc1cc(NC(=O)c2ccccc2OC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9364 kcal/mol

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

Topological Properties
Globularity: 0.0266535	Sterimol/B1: 2.31298	Sterimol/B2: 2.62971	Sterimol/B3: 3.90623
Sterimol/B4: 7.39676	Sterimol/L: 13.9317

Surface and Volume Properties
Accessible surface: 492.969	Positive charged surface: 255.893	Negative charged surface: 237.076	Volume: 254
Hydrophobic surface: 458.447	Hydrophilic surface: 34.522

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.