MMsINC Database Search


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MMsINC code: MMs01291427

Type: Neutral
Formula: C₁₇H₁₇BrN₂O₄

SMILES:

Brc1ccccc1\C=N\NC(=O)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C17H17BrN2O4/c1-22-14-8-12(9-15(23-2)16(14)24-3)17(21)20-19-10-11-6-4-5-7-13(11)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)=140.64 kcal/mol

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

Topological Properties
Globularity: 0.0120886	Sterimol/B1: 2.13473	Sterimol/B2: 2.46628	Sterimol/B3: 3.13133
Sterimol/B4: 9.38998	Sterimol/L: 18.439

Surface and Volume Properties
Accessible surface: 615.976	Positive charged surface: 417.025	Negative charged surface: 198.951	Volume: 323.75
Hydrophobic surface: 536.351	Hydrophilic surface: 79.625

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.