MMsINC Database Search


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MMsINC code: MMs03142736

Type: Neutral
Formula: C₁₄H₁₀BrNO₂

SMILES:

Brc1cc(O)c(cc1)C(=O)\C=C\c1ncccc1

InChI:

InChI=1/C14H10BrNO2/c15-10-4-6-12(14(18)9-10)13(17)7-5-11-3-1-2-8-16-11/h1-9,18H/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6462 kcal/mol

Physical Properties
Molecular Weight: 304.143 g/mol	logS: -3.58673	SlogP: 3.4458	Reactive groups: 1

Topological Properties
Globularity: 0.00159883	Sterimol/B1: 2.16153	Sterimol/B2: 2.19011	Sterimol/B3: 3.70559
Sterimol/B4: 4.76749	Sterimol/L: 15.9598

Surface and Volume Properties
Accessible surface: 497.821	Positive charged surface: 232.566	Negative charged surface: 265.255	Volume: 247.125
Hydrophobic surface: 410.929	Hydrophilic surface: 86.892

Pharmacophoric Properties
Hydrogen bond donors: 1	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.