MMsINC Database Search


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MMsINC code: MMs00185460

Type: Neutral
Formula: C₂₀H₁₄BrFN₂O

SMILES:

Brc1ccc(cc1)C1Nc2c(cccc2)C(=O)N1c1ccc(F)cc1

InChI:

InChI=1/C20H14BrFN2O/c21-14-7-5-13(6-8-14)19-23-18-4-2-1-3-17(18)20(25)24(19)16-11-9-15(22)10-12-16/h1-12,19,23H/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7349 kcal/mol

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

Topological Properties
Globularity: 0.220637	Sterimol/B1: 2.097	Sterimol/B2: 2.57134	Sterimol/B3: 5.11729
Sterimol/B4: 10.0529	Sterimol/L: 14.4742

Surface and Volume Properties
Accessible surface: 568.984	Positive charged surface: 250.246	Negative charged surface: 318.738	Volume: 325.5
Hydrophobic surface: 523.493	Hydrophilic surface: 45.491

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.