MMsINC Database Search


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MMsINC code: MMs00517758

Type: Neutral
Formula: C₁₇H₁₇BrN₂O₄

SMILES:

Brc1ccc(cc1)C(=O)N\N=C\c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C17H17BrN2O4/c1-22-14-8-11(9-15(23-2)16(14)24-3)10-19-20-17(21)12-4-6-13(18)7-5-12/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)=121.722 kcal/mol

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

Topological Properties
Globularity: 0.0117325	Sterimol/B1: 2.14161	Sterimol/B2: 2.47165	Sterimol/B3: 3.12931
Sterimol/B4: 9.401	Sterimol/L: 19.9192

Surface and Volume Properties
Accessible surface: 638.441	Positive charged surface: 403.74	Negative charged surface: 234.701	Volume: 329.5
Hydrophobic surface: 542.289	Hydrophilic surface: 96.152

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.