MMsINC Database Search


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MMsINC code: MMs00853903

Type: Neutral
Formula: C₁₆H₁₂BrNO

SMILES:

Brc1ccc(cc1)COc1c2ncccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6738 kcal/mol

Physical Properties
Molecular Weight: 314.182 g/mol	logS: -4.88209	SlogP: 4.8427	Reactive groups: 0

Topological Properties
Globularity: 0.0653828	Sterimol/B1: 2.54807	Sterimol/B2: 3.61769	Sterimol/B3: 3.61885
Sterimol/B4: 7.45386	Sterimol/L: 15.9731

Surface and Volume Properties
Accessible surface: 514.118	Positive charged surface: 253.629	Negative charged surface: 254.954	Volume: 265.875
Hydrophobic surface: 488.276	Hydrophilic surface: 25.842

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.