MMsINC Database Search


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MMsINC code: MMs00781883

Type: Neutral
Formula: C₁₆H₁₄BrFN₂O₂

SMILES:

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

InChI:

InChI=1/C16H14BrFN2O2/c1-2-15(21)19-12-6-3-10(4-7-12)16(22)20-14-8-5-11(17)9-13(14)18/h3-9H,2H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0316 kcal/mol

Physical Properties
Molecular Weight: 365.202 g/mol	logS: -5.15146	SlogP: 4.189	Reactive groups: 0

Topological Properties
Globularity: 0.00913893	Sterimol/B1: 2.54542	Sterimol/B2: 2.81495	Sterimol/B3: 2.98381
Sterimol/B4: 5.90185	Sterimol/L: 19.8873

Surface and Volume Properties
Accessible surface: 571.098	Positive charged surface: 279.679	Negative charged surface: 291.419	Volume: 294.625
Hydrophobic surface: 470.704	Hydrophilic surface: 100.394

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.