MMsINC Database Search


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MMsINC code: MMs00184870

Type: Neutral
Formula: C₁₉H₁₄BrNO₂

SMILES:

Brc1ccccc1C=1OC(=O)/C(/N=1)=C/C(=C/c1ccccc1)/C

InChI:

InChI=1/C19H14BrNO2/c1-13(11-14-7-3-2-4-8-14)12-17-19(22)23-18(21-17)15-9-5-6-10-16(15)20/h2-12H,1H3/b13-11-,17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.931 kcal/mol

Physical Properties
Molecular Weight: 368.23 g/mol	logS: -7.29707	SlogP: 4.7399	Reactive groups: 0

Topological Properties
Globularity: 0.101584	Sterimol/B1: 2.17367	Sterimol/B2: 3.85394	Sterimol/B3: 4.3117
Sterimol/B4: 7.4162	Sterimol/L: 16.057

Surface and Volume Properties
Accessible surface: 555.337	Positive charged surface: 271.792	Negative charged surface: 283.545	Volume: 313.625
Hydrophobic surface: 485.805	Hydrophilic surface: 69.532

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.