MMsINC Database Search


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MMsINC code: MMs02706564

Type: Neutral
Formula: C₁₄H₁₁BrFNO₂

SMILES:

Brc1cc(NC(=O)c2ccc(F)cc2)ccc1OC

InChI:

InChI=1/C14H11BrFNO2/c1-19-13-7-6-11(8-12(13)15)17-14(18)9-2-4-10(16)5-3-9/h2-8H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6107 kcal/mol

Physical Properties
Molecular Weight: 324.149 g/mol	logS: -4.79062	SlogP: 3.8491	Reactive groups: 0

Topological Properties
Globularity: 0.0161606	Sterimol/B1: 2.5057	Sterimol/B2: 3.4	Sterimol/B3: 3.47166
Sterimol/B4: 5.60217	Sterimol/L: 16.6818

Surface and Volume Properties
Accessible surface: 499.692	Positive charged surface: 244.976	Negative charged surface: 254.716	Volume: 254.75
Hydrophobic surface: 459.109	Hydrophilic surface: 40.583

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.