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MMsINC code: MMs00754888

Type: Tautomer
Formula: C₁₈H₁₅BrN₂O₃

SMILES:

Brc1ccc(nc1)N1C(\C(=C(\O)/C)\C(=O)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C18H15BrN2O3/c1-10-3-5-12(6-4-10)16-15(11(2)22)17(23)18(24)21(16)14-8-7-13(19)9-20-14/h3-9,16,22H,1-2H3/b15-11+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9249 kcal/mol

Physical Properties
Molecular Weight: 387.233 g/mol	logS: -4.54335	SlogP: 3.73702	Reactive groups: 1

Topological Properties
Globularity: 0.172589	Sterimol/B1: 2.07127	Sterimol/B2: 3.07941	Sterimol/B3: 4.51409
Sterimol/B4: 9.78024	Sterimol/L: 15.1803

Surface and Volume Properties
Accessible surface: 569.239	Positive charged surface: 291.661	Negative charged surface: 277.578	Volume: 318.375
Hydrophobic surface: 452.694	Hydrophilic surface: 116.545

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs00754886
CHEMBRIDGE-ZINC03859507