MMsINC Database Search


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MMsINC code: MMs01285184

Type: Neutral
Formula: C₁₇H₁₇BrN₂O₅

SMILES:

Brc1cc(\C=N\NC(=O)c2cc(OC)c(OC)c(OC)c2)c(O)cc1

InChI:

InChI=1/C17H17BrN2O5/c1-23-14-7-10(8-15(24-2)16(14)25-3)17(22)20-19-9-11-6-12(18)4-5-13(11)21/h4-9,21H,1-3H3,(H,20,22)/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.759 kcal/mol

Physical Properties
Molecular Weight: 409.236 g/mol	logS: -4.41773	SlogP: 2.9444	Reactive groups: 0

Topological Properties
Globularity: 0.0123375	Sterimol/B1: 2.13906	Sterimol/B2: 2.53572	Sterimol/B3: 3.08546
Sterimol/B4: 9.39478	Sterimol/L: 19.1016

Surface and Volume Properties
Accessible surface: 645.918	Positive charged surface: 420.351	Negative charged surface: 225.568	Volume: 333.375
Hydrophobic surface: 520.456	Hydrophilic surface: 125.462

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.