MMsINC Database Search


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MMsINC code: MMs00660267

Type: Neutral
Formula: C₁₅H₁₂BrFN₂O₂

SMILES:

Brc1cc(F)c(NC(=O)c2ccc(NC(=O)C)cc2)cc1

InChI:

InChI=1/C15H12BrFN2O2/c1-9(20)18-12-5-2-10(3-6-12)15(21)19-14-7-4-11(16)8-13(14)17/h2-8H,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1435 kcal/mol

Physical Properties
Molecular Weight: 351.175 g/mol	logS: -4.94969	SlogP: 3.7989	Reactive groups: 0

Topological Properties
Globularity: 0.00783493	Sterimol/B1: 2.46391	Sterimol/B2: 2.46808	Sterimol/B3: 3.40282
Sterimol/B4: 4.95952	Sterimol/L: 18.6884

Surface and Volume Properties
Accessible surface: 541.949	Positive charged surface: 241.277	Negative charged surface: 300.673	Volume: 277
Hydrophobic surface: 454.771	Hydrophilic surface: 87.178

Pharmacophoric Properties
Hydrogen bond donors: 2	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.