MMsINC Database Search


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MMsINC code: MMs00107836

Type: Neutral
Formula: C₁₃H₉BrFNO

SMILES:

Brc1cc(NC(=O)c2ccc(F)cc2)ccc1

InChI:

InChI=1/C13H9BrFNO/c14-10-2-1-3-12(8-10)16-13(17)9-4-6-11(15)7-5-9/h1-8H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3489 kcal/mol

Physical Properties
Molecular Weight: 294.123 g/mol	logS: -4.74024	SlogP: 3.8405	Reactive groups: 0

Topological Properties
Globularity: 0.0154684	Sterimol/B1: 2.097	Sterimol/B2: 2.64744	Sterimol/B3: 3.29723
Sterimol/B4: 6.12292	Sterimol/L: 14.5319

Surface and Volume Properties
Accessible surface: 458.153	Positive charged surface: 184.404	Negative charged surface: 273.749	Volume: 231.625
Hydrophobic surface: 421.015	Hydrophilic surface: 37.138

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