MMsINC Database Search


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MMsINC code: MMs00183602

Type: Neutral
Formula: C₁₇H₁₄BrFN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)Nc2ccccc2F)cc1

InChI:

InChI=1/C17H14BrFN2O2/c18-12-5-7-13(8-6-12)21-10-11(9-16(21)22)17(23)20-15-4-2-1-3-14(15)19/h1-8,11H,9-10H2,(H,20,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3975 kcal/mol

Physical Properties
Molecular Weight: 377.213 g/mol	logS: -4.65002	SlogP: 3.5798	Reactive groups: 0

Topological Properties
Globularity: 0.0260518	Sterimol/B1: 2.45714	Sterimol/B2: 2.54382	Sterimol/B3: 3.84159
Sterimol/B4: 6.09195	Sterimol/L: 18.753

Surface and Volume Properties
Accessible surface: 566.664	Positive charged surface: 267.668	Negative charged surface: 298.995	Volume: 303.125
Hydrophobic surface: 496.521	Hydrophilic surface: 70.143

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

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Ions/Tautomers related molecules: no related molecules available.