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MMsINC code: MMs03231098

Type: Neutral
Formula: C₁₈H₁₅BrN₂O₃

SMILES:

Brc1ccccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O

InChI:

InChI=1/C18H15BrN2O3/c19-14-7-3-1-6-13(14)17(22)21-16(18(23)24)9-11-10-20-15-8-4-2-5-12(11)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.845 kcal/mol

Physical Properties
Molecular Weight: 387.233 g/mol	logS: -4.73651	SlogP: 3.35607	Reactive groups: 0

Topological Properties
Globularity: 0.167013	Sterimol/B1: 4.15328	Sterimol/B2: 4.52256	Sterimol/B3: 5.30219
Sterimol/B4: 7.02147	Sterimol/L: 14.4786

Surface and Volume Properties
Accessible surface: 577.142	Positive charged surface: 277.808	Negative charged surface: 295.441	Volume: 319.5
Hydrophobic surface: 436.536	Hydrophilic surface: 140.606

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03231099
PUBCHEM-ZINC05280396