MMsINC Database Search


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MMsINC code: MMs02714425

Type: Neutral
Formula: C₁₆H₁₃BrN₂O

SMILES:

Brc1c2nc(cc(Nc3ccc(O)cc3)c2ccc1)C

InChI:

InChI=1/C16H13BrN2O/c1-10-9-15(19-11-5-7-12(20)8-6-11)13-3-2-4-14(17)16(13)18-10/h2-9,20H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2337 kcal/mol

Physical Properties
Molecular Weight: 329.197 g/mol	logS: -4.63557	SlogP: 4.75492	Reactive groups: 0

Topological Properties
Globularity: 0.0408981	Sterimol/B1: 2.10216	Sterimol/B2: 2.54402	Sterimol/B3: 3.39821
Sterimol/B4: 8.22721	Sterimol/L: 15.3178

Surface and Volume Properties
Accessible surface: 513.867	Positive charged surface: 258.294	Negative charged surface: 249.984	Volume: 274.125
Hydrophobic surface: 442.021	Hydrophilic surface: 71.846

Pharmacophoric Properties
Hydrogen bond donors: 2	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.