MMsINC Database Search


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MMsINC code: MMs01427901

Type: Neutral
Formula: C₁₆H₁₃BrClFN₂O₂

SMILES:

Brc1cc(C(=O)N(CC(=O)Nc2ccc(F)cc2)C)c(Cl)cc1

InChI:

InChI=1/C16H13BrClFN2O2/c1-21(16(23)13-8-10(17)2-7-14(13)18)9-15(22)20-12-5-3-11(19)4-6-12/h2-8H,9H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3673 kcal/mol

Physical Properties
Molecular Weight: 399.647 g/mol	logS: -5.54111	SlogP: 3.9523	Reactive groups: 0

Topological Properties
Globularity: 0.0398064	Sterimol/B1: 2.16165	Sterimol/B2: 2.59179	Sterimol/B3: 4.73926
Sterimol/B4: 6.44876	Sterimol/L: 17.1625

Surface and Volume Properties
Accessible surface: 572.392	Positive charged surface: 255.842	Negative charged surface: 316.551	Volume: 311.125
Hydrophobic surface: 509.277	Hydrophilic surface: 63.115

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

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Ions/Tautomers related molecules: no related molecules available.