MMsINC Database Search


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MMsINC code: MMs03166468

Type: Neutral
Formula: C₁₇H₁₂BrNO₂

SMILES:

Brc1cc(\C=C\c2nc3c(cc2)cccc3O)c(O)cc1

InChI:

InChI=1/C17H12BrNO2/c18-13-6-9-15(20)12(10-13)5-8-14-7-4-11-2-1-3-16(21)17(11)19-14/h1-10,20-21H/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6748 kcal/mol

Physical Properties
Molecular Weight: 342.192 g/mol	logS: -4.74011	SlogP: 4.5789	Reactive groups: 0

Topological Properties
Globularity: 0.00297291	Sterimol/B1: 2.10532	Sterimol/B2: 2.27583	Sterimol/B3: 4.06219
Sterimol/B4: 5.32954	Sterimol/L: 16.2791

Surface and Volume Properties
Accessible surface: 547.701	Positive charged surface: 248.595	Negative charged surface: 293.57	Volume: 286.375
Hydrophobic surface: 436.467	Hydrophilic surface: 111.234

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.