MMsINC Database Search


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MMsINC code: MMs01229376

Type: Neutral
Formula: C₁₃H₉BrFNO

SMILES:

Brc1cc(F)c(NC(=O)c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5445 kcal/mol

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

Topological Properties
Globularity: 0.0143166	Sterimol/B1: 2.46616	Sterimol/B2: 2.57009	Sterimol/B3: 3.75949
Sterimol/B4: 3.98818	Sterimol/L: 15.7278

Surface and Volume Properties
Accessible surface: 461.335	Positive charged surface: 183.169	Negative charged surface: 278.167	Volume: 230.375
Hydrophobic surface: 426.562	Hydrophilic surface: 34.773

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.