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MMsINC code: MMs02652156

Type: Tautomer
Formula: C₁₅H₁₃BrN₂O

SMILES:

Brc1ccc(cc1)C(=O)\C=C/Nc1ncccc1C

InChI:

InChI=1/C15H13BrN2O/c1-11-3-2-9-17-15(11)18-10-8-14(19)12-4-6-13(16)7-5-12/h2-10H,1H3,(H,17,18)/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6321 kcal/mol

Physical Properties
Molecular Weight: 317.186 g/mol	logS: -3.85714	SlogP: 3.96102	Reactive groups: 1

Topological Properties
Globularity: 0.00614875	Sterimol/B1: 2.25363	Sterimol/B2: 2.54497	Sterimol/B3: 2.62123
Sterimol/B4: 6.26312	Sterimol/L: 17.6658

Surface and Volume Properties
Accessible surface: 517.953	Positive charged surface: 249.815	Negative charged surface: 268.138	Volume: 269
Hydrophobic surface: 477.762	Hydrophilic surface: 40.191

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs02652155
PUBCHEM-ZINC00304275