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MMsINC code: MMs02991439

Type: Tautomer
Formula: C₁₆H₁₄BrNO

SMILES:

Brc1ccc(cc1)C(=O)\C=C/NCc1ccccc1

InChI:

InChI=1/C16H14BrNO/c17-15-8-6-14(7-9-15)16(19)10-11-18-12-13-4-2-1-3-5-13/h1-11,18H,12H2/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4969 kcal/mol

Physical Properties
Molecular Weight: 316.198 g/mol	logS: -4.58759	SlogP: 4.2017	Reactive groups: 1

Topological Properties
Globularity: 0.0532197	Sterimol/B1: 2.81685	Sterimol/B2: 3.57142	Sterimol/B3: 3.8418
Sterimol/B4: 6.34639	Sterimol/L: 16.694

Surface and Volume Properties
Accessible surface: 531.145	Positive charged surface: 247.068	Negative charged surface: 284.076	Volume: 274
Hydrophobic surface: 497.656	Hydrophilic surface: 33.489

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs02991438
PUBCHEM-ZINC03084179