MMsINC Database Search


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MMsINC code: MMs00506285

Type: Neutral
Formula: C₁₇H₁₇BrN₂O₄

SMILES:

Brc1cc(ccc1OC)C(=O)N\N=C\c1ccc(OC)cc1OC

InChI:

InChI=1/C17H17BrN2O4/c1-22-13-6-4-12(16(9-13)24-3)10-19-20-17(21)11-5-7-15(23-2)14(18)8-11/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)=125.741 kcal/mol

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

Topological Properties
Globularity: 0.00436428	Sterimol/B1: 2.37508	Sterimol/B2: 2.37672	Sterimol/B3: 4.89397
Sterimol/B4: 5.85053	Sterimol/L: 20.9487

Surface and Volume Properties
Accessible surface: 628.327	Positive charged surface: 413.2	Negative charged surface: 215.127	Volume: 331
Hydrophobic surface: 546.658	Hydrophilic surface: 81.669

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.