MMsINC Database Search


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MMsINC code: MMs00366449

Type: Neutral
Formula: C₁₉H₁₆BrN₃O₂

SMILES:

Brc1cc(cc(OC)c1OC)\C=C(\C#N)/c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C19H16BrN3O2/c1-11-4-5-15-16(6-11)23-19(22-15)13(10-21)7-12-8-14(20)18(25-3)17(9-12)24-2/h4-9H,1-3H3,(H,22,23)/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.055 kcal/mol

Physical Properties
Molecular Weight: 398.26 g/mol	logS: -5.93571	SlogP: 4.7152	Reactive groups: 0

Topological Properties
Globularity: 0.0274236	Sterimol/B1: 2.66703	Sterimol/B2: 3.64645	Sterimol/B3: 4.01309
Sterimol/B4: 7.06181	Sterimol/L: 18.8345

Surface and Volume Properties
Accessible surface: 618.451	Positive charged surface: 369.368	Negative charged surface: 249.083	Volume: 339.625
Hydrophobic surface: 517.857	Hydrophilic surface: 100.594

Pharmacophoric Properties
Hydrogen bond donors: 2	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.