MMsINC Database Search


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MMsINC code: MMs03561632

Type: Neutral
Formula: C₂₀H₁₆BrN₃O₂

SMILES:

Brc1cc(ccc1O)\C=C(\C(=O)NCCc1c2c([nH]c1)cccc2)/C#N

InChI:

InChI=1/C20H16BrN3O2/c21-17-10-13(5-6-19(17)25)9-15(11-22)20(26)23-8-7-14-12-24-18-4-2-1-3-16(14)18/h1-6,9-10,12,24-25H,7-8H2,(H,23,26)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3768 kcal/mol

Physical Properties
Molecular Weight: 410.271 g/mol	logS: -5.2715	SlogP: 3.90185	Reactive groups: 0

Topological Properties
Globularity: 0.0872003	Sterimol/B1: 2.42534	Sterimol/B2: 3.87287	Sterimol/B3: 5.59881
Sterimol/B4: 8.14229	Sterimol/L: 15.7261

Surface and Volume Properties
Accessible surface: 635.535	Positive charged surface: 327.357	Negative charged surface: 303.728	Volume: 349.75
Hydrophobic surface: 450.024	Hydrophilic surface: 185.511

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.