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MMsINC code: MMs03231094

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0535 kcal/mol

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

Topological Properties
Globularity: 0.189518	Sterimol/B1: 2.19071	Sterimol/B2: 3.43667	Sterimol/B3: 6.09686
Sterimol/B4: 9.39937	Sterimol/L: 12.6412

Surface and Volume Properties
Accessible surface: 553.039	Positive charged surface: 269.426	Negative charged surface: 280.817	Volume: 316.375
Hydrophobic surface: 406.24	Hydrophilic surface: 146.799

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

MMs03231095
PUBCHEM-ZINC05280391