MMsINC Database Search


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MMsINC code: MMs01591115

Type: Neutral
Formula: C₁₅H₁₂BrNO₃

SMILES:

Brc1cc(cc(OC)c1O)\C=C\C(=O)c1cccnc1

InChI:

InChI=1/C15H12BrNO3/c1-20-14-8-10(7-12(16)15(14)19)4-5-13(18)11-3-2-6-17-9-11/h2-9,19H,1H3/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7536 kcal/mol

Physical Properties
Molecular Weight: 334.169 g/mol	logS: -3.48419	SlogP: 3.4544	Reactive groups: 1

Topological Properties
Globularity: 0.00433043	Sterimol/B1: 2.15527	Sterimol/B2: 2.36058	Sterimol/B3: 2.38795
Sterimol/B4: 8.05912	Sterimol/L: 15.9769

Surface and Volume Properties
Accessible surface: 536.542	Positive charged surface: 296.742	Negative charged surface: 239.8	Volume: 273.375
Hydrophobic surface: 435.686	Hydrophilic surface: 100.856

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.