MMsINC Database Search


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MMsINC code: MMs00839680

Type: Neutral
Formula: C₁₅H₁₅BrN₂O₂

SMILES:

Brc1cc(cnc1)C(=O)Nc1cc(ccc1O)C(C)C

InChI:

InChI=1/C15H15BrN2O2/c1-9(2)10-3-4-14(19)13(6-10)18-15(20)11-5-12(16)8-17-7-11/h3-9,19H,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9036 kcal/mol

Physical Properties
Molecular Weight: 335.201 g/mol	logS: -4.32953	SlogP: 3.9254	Reactive groups: 0

Topological Properties
Globularity: 0.0519914	Sterimol/B1: 2.27882	Sterimol/B2: 3.62449	Sterimol/B3: 4.85781
Sterimol/B4: 6.62215	Sterimol/L: 14.9603

Surface and Volume Properties
Accessible surface: 537.424	Positive charged surface: 304.949	Negative charged surface: 232.476	Volume: 280.375
Hydrophobic surface: 400.144	Hydrophilic surface: 137.28

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.