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MMsINC code: MMs00722766

Type: Tautomer
Formula: C₁₅H₁₅Br₂N

SMILES:

BrC=C=CCN(Cc1ccccc1)CC=C=CBr

InChI:

InChI=1/C15H15Br2N/c16-10-4-6-12-18(13-7-5-11-17)14-15-8-2-1-3-9-15/h1-3,6-11H,12-14H2/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3547 kcal/mol

Physical Properties
Molecular Weight: 369.1 g/mol	logS: -3.76243	SlogP: 5.1002	Reactive groups: 0

Topological Properties
Globularity: 0.121823	Sterimol/B1: 3.08642	Sterimol/B2: 3.58743	Sterimol/B3: 6.27538
Sterimol/B4: 7.47505	Sterimol/L: 13.8789

Surface and Volume Properties
Accessible surface: 567.415	Positive charged surface: 258.817	Negative charged surface: 308.598	Volume: 300.125
Hydrophobic surface: 537.483	Hydrophilic surface: 29.932

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:

MMs00722765
CHEMBRIDGE-ZINC02835888