MMsINC Database Search


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MMsINC code: MMs03011981

Type: Neutral
Formula: C₁₆H₁₂BrNO

SMILES:

Brc1ccc(OCc2c3c(ccc2)cccc3)nc1

InChI:

InChI=1/C16H12BrNO/c17-14-8-9-16(18-10-14)19-11-13-6-3-5-12-4-1-2-7-15(12)13/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5713 kcal/mol

Physical Properties
Molecular Weight: 314.182 g/mol	logS: -5.22455	SlogP: 4.8427	Reactive groups: 0

Topological Properties
Globularity: 0.00390838	Sterimol/B1: 2.37376	Sterimol/B2: 2.37634	Sterimol/B3: 3.24362
Sterimol/B4: 6.74193	Sterimol/L: 16.1596

Surface and Volume Properties
Accessible surface: 514.483	Positive charged surface: 240.379	Negative charged surface: 263.033	Volume: 266.375
Hydrophobic surface: 496.127	Hydrophilic surface: 18.356

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.