MMsINC Database Search


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MMsINC code: MMs00747258

Type: Neutral
Formula: C₁₇H₁₄BrNO₂

SMILES:

Brc1ccc(OCCOc2c3ncccc3ccc2)cc1

InChI:

InChI=1/C17H14BrNO2/c18-14-6-8-15(9-7-14)20-11-12-21-16-5-1-3-13-4-2-10-19-17(13)16/h1-10H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2681 kcal/mol

Physical Properties
Molecular Weight: 344.208 g/mol	logS: -4.95891	SlogP: 4.4551	Reactive groups: 0

Topological Properties
Globularity: 0.0439284	Sterimol/B1: 2.45763	Sterimol/B2: 3.01285	Sterimol/B3: 3.69808
Sterimol/B4: 7.16995	Sterimol/L: 17.5969

Surface and Volume Properties
Accessible surface: 566.114	Positive charged surface: 303.706	Negative charged surface: 256.873	Volume: 292.25
Hydrophobic surface: 539.573	Hydrophilic surface: 26.541

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.