MMsINC Database Search


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MMsINC code: MMs01227347

Type: Neutral
Formula: C₁₆H₁₄BrN₂+

SMILES:

BrC(Cn1c2c([nH+]c1-c1ccccc1)cccc2)=C

InChI:

InChI=1/C16H13BrN2/c1-12(17)11-19-15-10-6-5-9-14(15)18-16(19)13-7-3-2-4-8-13/h2-10H,1,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5548 kcal/mol

Physical Properties
Molecular Weight: 314.206 g/mol	logS: -6.01517	SlogP: 4.4063	Reactive groups: 0

Topological Properties
Globularity: 0.128927	Sterimol/B1: 2.097	Sterimol/B2: 3.7249	Sterimol/B3: 4.37086
Sterimol/B4: 8.55561	Sterimol/L: 13.8238

Surface and Volume Properties
Accessible surface: 493.1	Positive charged surface: 258.985	Negative charged surface: 234.115	Volume: 278.5
Hydrophobic surface: 426.596	Hydrophilic surface: 66.504

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01227348
ENAMINE-ZINC00238951