MMsINC Database Search


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MMsINC code: MMs01076062

Type: Neutral
Formula: C₁₇H₁₇BrN₂O₄

SMILES:

Brc1cc(OC)c(OC)cc1\C=N\NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H17BrN2O4/c1-22-13-6-4-11(5-7-13)17(21)20-19-10-12-8-15(23-2)16(24-3)9-14(12)18/h4-10H,1-3H3,(H,20,21)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.657 kcal/mol

Physical Properties
Molecular Weight: 393.237 g/mol	logS: -4.77968	SlogP: 3.2388	Reactive groups: 0

Topological Properties
Globularity: 0.00438359	Sterimol/B1: 2.37532	Sterimol/B2: 2.37861	Sterimol/B3: 4.24614
Sterimol/B4: 5.97782	Sterimol/L: 20.0228

Surface and Volume Properties
Accessible surface: 611.791	Positive charged surface: 415.102	Negative charged surface: 196.688	Volume: 326.625
Hydrophobic surface: 527.284	Hydrophilic surface: 84.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.