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MMsINC code: MMs01882469

Type: Ionized
Formula: C₁₇H₁₄BrN₂O₂-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1511 kcal/mol

Physical Properties
Molecular Weight: 358.215 g/mol	logS: -4.24602	SlogP: 3.06497	Reactive groups: 0

Topological Properties
Globularity: 0.0636808	Sterimol/B1: 2.44739	Sterimol/B2: 2.88769	Sterimol/B3: 3.9676
Sterimol/B4: 10.3291	Sterimol/L: 15.0202

Surface and Volume Properties
Accessible surface: 562.519	Positive charged surface: 272.767	Negative charged surface: 285.001	Volume: 301.375
Hydrophobic surface: 434.942	Hydrophilic surface: 127.577

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01882468
IBS-ZINC04227987