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MMsINC code: MMs01073205

Type: Tautomer
Formula: C₁₅H₁₂BrNO₂

SMILES:

Brc1ccc(NC(=O)\C=C(\O)/c2ccccc2)cc1

InChI:

InChI=1/C15H12BrNO2/c16-12-6-8-13(9-7-12)17-15(19)10-14(18)11-4-2-1-3-5-11/h1-10,18H,(H,17,19)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6031 kcal/mol

Physical Properties
Molecular Weight: 318.17 g/mol	logS: -4.62516	SlogP: 3.9867	Reactive groups: 0

Topological Properties
Globularity: 0.108408	Sterimol/B1: 2.52513	Sterimol/B2: 3.35482	Sterimol/B3: 3.8048
Sterimol/B4: 7.19445	Sterimol/L: 13.6991

Surface and Volume Properties
Accessible surface: 510.192	Positive charged surface: 245.575	Negative charged surface: 264.617	Volume: 262.75
Hydrophobic surface: 440.373	Hydrophilic surface: 69.819

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01073201
CHEMSTAR-ZINC00143152