MMsINC Database Search


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MMsINC code: MMs03251490

Type: Neutral
Formula: C₁₅H₁₂BrFN₂O₂

SMILES:

Brc1cc(F)c(NC(=O)c2ccccc2NC(=O)C)cc1

InChI:

InChI=1/C15H12BrFN2O2/c1-9(20)18-13-5-3-2-4-11(13)15(21)19-14-7-6-10(16)8-12(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)=80.8165 kcal/mol

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

Topological Properties
Globularity: 0.0149776	Sterimol/B1: 1.969	Sterimol/B2: 2.56277	Sterimol/B3: 2.70092
Sterimol/B4: 8.9312	Sterimol/L: 14.7987

Surface and Volume Properties
Accessible surface: 527.954	Positive charged surface: 239.275	Negative charged surface: 288.679	Volume: 275.5
Hydrophobic surface: 463.685	Hydrophilic surface: 64.269

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.