MMsINC Database Search


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MMsINC code: MMs00504533

Type: Neutral
Formula: C₁₇H₁₂BrNO₂

SMILES:

Brc1ccc(cc1)C=1OC(=O)/C(/N=1)=C/c1ccc(cc1)C

InChI:

InChI=1/C17H12BrNO2/c1-11-2-4-12(5-3-11)10-15-17(20)21-16(19-15)13-6-8-14(18)9-7-13/h2-10H,1H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0725 kcal/mol

Physical Properties
Molecular Weight: 342.192 g/mol	logS: -6.62132	SlogP: 4.10202	Reactive groups: 0

Topological Properties
Globularity: 0.00394872	Sterimol/B1: 2.25781	Sterimol/B2: 2.52067	Sterimol/B3: 3.10787
Sterimol/B4: 8.35444	Sterimol/L: 15.764

Surface and Volume Properties
Accessible surface: 539.027	Positive charged surface: 233.305	Negative charged surface: 305.722	Volume: 284.75
Hydrophobic surface: 459.563	Hydrophilic surface: 79.464

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.