MMsINC Database Search


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MMsINC code: MMs03377696

Type: Neutral
Formula: C₁₃H₁₂BrN

SMILES:

Brc1ccccc1-c1ccccc1CN

InChI:

InChI=1/C13H12BrN/c14-13-8-4-3-7-12(13)11-6-2-1-5-10(11)9-15/h1-8H,9,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1699 kcal/mol

Physical Properties
Molecular Weight: 262.15 g/mol	logS: -4.56657	SlogP: 3.8412	Reactive groups: 0

Topological Properties
Globularity: 0.186909	Sterimol/B1: 3.5274	Sterimol/B2: 3.60821	Sterimol/B3: 4.69497
Sterimol/B4: 5.00344	Sterimol/L: 12.1472

Surface and Volume Properties
Accessible surface: 421.822	Positive charged surface: 216.718	Negative charged surface: 203.719	Volume: 224.25
Hydrophobic surface: 365.558	Hydrophilic surface: 56.264

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03377697
PUBCHEM-ZINC05764210