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MMsINC code: MMs01882468

Type: Neutral
Formula: C₁₇H₁₅BrN₂O₂

SMILES:

Brc1cc2c([nH]c(-c3ncccc3)c2CCCC(O)=O)cc1

InChI:

InChI=1/C17H15BrN2O2/c18-11-7-8-14-13(10-11)12(4-3-6-16(21)22)17(20-14)15-5-1-2-9-19-15/h1-2,5,7-10,20H,3-4,6H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7606 kcal/mol

Physical Properties
Molecular Weight: 359.223 g/mol	logS: -3.98557	SlogP: 4.39967	Reactive groups: 0

Topological Properties
Globularity: 0.0647763	Sterimol/B1: 2.5608	Sterimol/B2: 3.10087	Sterimol/B3: 3.67995
Sterimol/B4: 10.2306	Sterimol/L: 13.3079

Surface and Volume Properties
Accessible surface: 560.958	Positive charged surface: 287.655	Negative charged surface: 268.109	Volume: 302.75
Hydrophobic surface: 434.489	Hydrophilic surface: 126.469

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01882469
IBS-ZINC04227987