MMsINC Database Search


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MMsINC code: MMs00606699

Type: Neutral
Formula: C₁₅H₁₅BrN₂O₂

SMILES:

Brc1cc(C)c(OCC(=O)Nc2nc(ccc2)C)cc1

InChI:

InChI=1/C15H15BrN2O2/c1-10-8-12(16)6-7-13(10)20-9-15(19)18-14-5-3-4-11(2)17-14/h3-8H,9H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1709 kcal/mol

Physical Properties
Molecular Weight: 335.201 g/mol	logS: -4.04906	SlogP: 3.47844	Reactive groups: 0

Topological Properties
Globularity: 0.00815786	Sterimol/B1: 2.26185	Sterimol/B2: 2.32795	Sterimol/B3: 2.51427
Sterimol/B4: 6.70684	Sterimol/L: 17.7819

Surface and Volume Properties
Accessible surface: 561.722	Positive charged surface: 300.056	Negative charged surface: 261.666	Volume: 282.375
Hydrophobic surface: 498.868	Hydrophilic surface: 62.854

Pharmacophoric Properties
Hydrogen bond donors: 1	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.