MMsINC Database Search


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MMsINC code: MMs02788571

Type: Neutral
Formula: C₁₇H₁₄BrFN₂O₂

SMILES:

Brc1ccc(N2CCC(C(=O)Nc3ccc(F)cc3)C2=O)cc1

InChI:

InChI=1/C17H14BrFN2O2/c18-11-1-7-14(8-2-11)21-10-9-15(17(21)23)16(22)20-13-5-3-12(19)4-6-13/h1-8,15H,9-10H2,(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7365 kcal/mol

Physical Properties
Molecular Weight: 377.213 g/mol	logS: -4.96987	SlogP: 3.5798	Reactive groups: 0

Topological Properties
Globularity: 0.0420854	Sterimol/B1: 2.97118	Sterimol/B2: 3.3686	Sterimol/B3: 3.51117
Sterimol/B4: 6.63625	Sterimol/L: 17.4077

Surface and Volume Properties
Accessible surface: 564.325	Positive charged surface: 271.483	Negative charged surface: 292.842	Volume: 301.875
Hydrophobic surface: 508.522	Hydrophilic surface: 55.803

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.