MMsINC Database Search


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MMsINC code: MMs01848442

Type: Neutral
Formula: C₁₆H₁₂Br₂N₂O

SMILES:

Brc1cc(Br)cc(CNc2cc3c(nc2)cccc3)c1O

InChI:

InChI=1/C16H12Br2N2O/c17-12-5-11(16(21)14(18)7-12)8-19-13-6-10-3-1-2-4-15(10)20-9-13/h1-7,9,19,21H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2769 kcal/mol

Physical Properties
Molecular Weight: 408.093 g/mol	logS: -5.35661	SlogP: 5.3439	Reactive groups: 0

Topological Properties
Globularity: 0.0763968	Sterimol/B1: 2.91022	Sterimol/B2: 4.69662	Sterimol/B3: 4.71977
Sterimol/B4: 4.82839	Sterimol/L: 16.3434

Surface and Volume Properties
Accessible surface: 567.864	Positive charged surface: 237.041	Negative charged surface: 325.287	Volume: 303.75
Hydrophobic surface: 497.108	Hydrophilic surface: 70.756

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.