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MMsINC code: MMs01770353

Type: Neutral
Formula: C₁₆H₁₃Br₂N₂+

SMILES:

Brc1cc(ccc1)-c1[nH+]c2c(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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8253 kcal/mol

Physical Properties
Molecular Weight: 393.102 g/mol	logS: -7.10556	SlogP: 5.1688	Reactive groups: 0

Topological Properties
Globularity: 0.138573	Sterimol/B1: 2.097	Sterimol/B2: 4.0262	Sterimol/B3: 4.5025
Sterimol/B4: 8.54963	Sterimol/L: 13.8306

Surface and Volume Properties
Accessible surface: 532.63	Positive charged surface: 233.253	Negative charged surface: 299.377	Volume: 305.375
Hydrophobic surface: 464.372	Hydrophilic surface: 68.258

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs01770354
IBS-ZINC01473080