MMsINC Database Search


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MMsINC code: MMs01850335

Type: Neutral
Formula: C₁₆H₁₂Br₂N₂O

SMILES:

Brc1cc(Br)cc(CNc2c3ncccc3ccc2)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2897 kcal/mol

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

Topological Properties
Globularity: 0.100698	Sterimol/B1: 2.54174	Sterimol/B2: 4.65972	Sterimol/B3: 5.21268
Sterimol/B4: 7.44951	Sterimol/L: 14.7072

Surface and Volume Properties
Accessible surface: 565.289	Positive charged surface: 245.445	Negative charged surface: 314.309	Volume: 301.625
Hydrophobic surface: 501.766	Hydrophilic surface: 63.523

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.