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MMsINC code: MMs01770354

Type: Tautomer
Formula: C₁₆H₁₂Br₂N₂

SMILES:

Brc1cc(ccc1)-c1nc2c(n1CC(Br)=C)cccc2

InChI:

InChI=1/C16H12Br2N2/c1-11(17)10-20-15-8-3-2-7-14(15)19-16(20)12-5-4-6-13(18)9-12/h2-9H,1,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.417 kcal/mol

Physical Properties
Molecular Weight: 392.094 g/mol	logS: -7.12995	SlogP: 5.7497	Reactive groups: 0

Topological Properties
Globularity: 0.0995738	Sterimol/B1: 2.67165	Sterimol/B2: 3.12923	Sterimol/B3: 5.67033
Sterimol/B4: 6.80757	Sterimol/L: 13.7301

Surface and Volume Properties
Accessible surface: 518.173	Positive charged surface: 195.409	Negative charged surface: 322.765	Volume: 298.625
Hydrophobic surface: 464.367	Hydrophilic surface: 53.806

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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs01770353
IBS-ZINC01473080