MMsINC Database Search


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MMsINC code: MMs01755624

Type: Neutral
Formula: C₂₀H₁₄BrFN₂O

SMILES:

Brc1cc(N2C(Nc3c(cccc3)C2=O)c2cc(F)ccc2)ccc1

InChI:

InChI=1/C20H14BrFN2O/c21-14-6-4-8-16(12-14)24-19(13-5-3-7-15(22)11-13)23-18-10-2-1-9-17(18)20(24)25/h1-12,19,23H/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2123 kcal/mol

Physical Properties
Molecular Weight: 397.247 g/mol	logS: -6.22818	SlogP: 5.4548	Reactive groups: 0

Topological Properties
Globularity: 0.229442	Sterimol/B1: 2.097	Sterimol/B2: 3.45755	Sterimol/B3: 5.13383
Sterimol/B4: 8.59693	Sterimol/L: 14.2083

Surface and Volume Properties
Accessible surface: 565.844	Positive charged surface: 251.36	Negative charged surface: 314.484	Volume: 328
Hydrophobic surface: 520.159	Hydrophilic surface: 45.685

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.