MMsINC Database Search


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MMsINC code: MMs02949747

Type: Neutral
Formula: C₁₆H₁₂BrNO

SMILES:

Brc1ccc(cc1)/C(=C/c1ccccc1OC)/C#N

InChI:

InChI=1/C16H12BrNO/c1-19-16-5-3-2-4-13(16)10-14(11-18)12-6-8-15(17)9-7-12/h2-10H,1H3/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8642 kcal/mol

Physical Properties
Molecular Weight: 314.182 g/mol	logS: -5.15989	SlogP: 4.52188	Reactive groups: 0

Topological Properties
Globularity: 0.0834371	Sterimol/B1: 2.51953	Sterimol/B2: 3.59619	Sterimol/B3: 3.87937
Sterimol/B4: 7.46784	Sterimol/L: 15.5241

Surface and Volume Properties
Accessible surface: 516.95	Positive charged surface: 257.865	Negative charged surface: 259.085	Volume: 271.75
Hydrophobic surface: 458.028	Hydrophilic surface: 58.922

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.