MMsINC Database Search


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MMsINC code: MMs00586306

Type: Neutral
Formula: C₁₆H₁₂BrNO

SMILES:

Brc1ccc(cc1)/C(=C/c1ccc(OC)cc1)/C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1885 kcal/mol

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

Topological Properties
Globularity: 0.028117	Sterimol/B1: 2.74414	Sterimol/B2: 2.98354	Sterimol/B3: 3.80301
Sterimol/B4: 5.14572	Sterimol/L: 17.7479

Surface and Volume Properties
Accessible surface: 521.468	Positive charged surface: 256.339	Negative charged surface: 265.129	Volume: 271.75
Hydrophobic surface: 455.315	Hydrophilic surface: 66.153

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.