MMsINC Database Search


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MMsINC code: MMs00780077

Type: Neutral
Formula: C₁₉H₁₅BrN₂O₂

SMILES:

Brc1ccc(cc1)-c1nn(cc1\C=C/C(OC)=O)-c1ccccc1

InChI:

InChI=1/C19H15BrN2O2/c1-24-18(23)12-9-15-13-22(17-5-3-2-4-6-17)21-19(15)14-7-10-16(20)11-8-14/h2-13H,1H3/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.775 kcal/mol

Physical Properties
Molecular Weight: 383.245 g/mol	logS: -5.91191	SlogP: 4.488	Reactive groups: 0

Topological Properties
Globularity: 0.0591553	Sterimol/B1: 2.46227	Sterimol/B2: 2.50791	Sterimol/B3: 4.47463
Sterimol/B4: 10.1866	Sterimol/L: 16.5625

Surface and Volume Properties
Accessible surface: 603.553	Positive charged surface: 296.339	Negative charged surface: 307.214	Volume: 328.5
Hydrophobic surface: 555.476	Hydrophilic surface: 48.077

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.