MMsINC Database Search


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MMsINC code: MMs01871079

Type: Tautomer
Formula: C₁₈H₁₅BrN₂O₃

SMILES:

Brc1ccc(N2C(=O)/C(/c3c(cccc3)C2=O)=C\NCCO)cc1

InChI:

InChI=1/C18H15BrN2O3/c19-12-5-7-13(8-6-12)21-17(23)15-4-2-1-3-14(15)16(18(21)24)11-20-9-10-22/h1-8,11,20,22H,9-10H2/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.849 kcal/mol

Physical Properties
Molecular Weight: 387.233 g/mol	logS: -4.69554	SlogP: 2.5589	Reactive groups: 0

Topological Properties
Globularity: 0.0569004	Sterimol/B1: 2.85293	Sterimol/B2: 3.45964	Sterimol/B3: 3.98552
Sterimol/B4: 7.31808	Sterimol/L: 17.245

Surface and Volume Properties
Accessible surface: 583.904	Positive charged surface: 297.174	Negative charged surface: 286.73	Volume: 317.625
Hydrophobic surface: 467.895	Hydrophilic surface: 116.009

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01871078
IBS-ZINC03859935