MMsINC Database Search


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MMsINC code: MMs00590978

Type: Neutral
Formula: C₁₃H₉BrFNO

SMILES:

Brc1ccc(NC(=O)c2ccccc2F)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3669 kcal/mol

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

Topological Properties
Globularity: 0.014666	Sterimol/B1: 2.30842	Sterimol/B2: 2.47248	Sterimol/B3: 2.76652
Sterimol/B4: 5.28302	Sterimol/L: 15.724

Surface and Volume Properties
Accessible surface: 457.345	Positive charged surface: 187.141	Negative charged surface: 270.203	Volume: 231
Hydrophobic surface: 424.966	Hydrophilic surface: 32.379

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.