MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00765102

Type: Tautomer
Formula: C₁₆H₁₄BrN₂+

SMILES:

Brc1ccc([nH+]c1)NCc1c2c(ccc1)cccc2

InChI:

InChI=1/C16H13BrN2/c17-14-8-9-16(19-11-14)18-10-13-6-3-5-12-4-1-2-7-15(12)13/h1-9,11H,10H2,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4438 kcal/mol

Physical Properties
Molecular Weight: 314.206 g/mol	logS: -4.94624	SlogP: 4.2949	Reactive groups: 0

Topological Properties
Globularity: 0.0851001	Sterimol/B1: 2.67596	Sterimol/B2: 3.21832	Sterimol/B3: 3.8659
Sterimol/B4: 7.24248	Sterimol/L: 15.8815

Surface and Volume Properties
Accessible surface: 518.654	Positive charged surface: 266.082	Negative charged surface: 243.384	Volume: 275.375
Hydrophobic surface: 454.42	Hydrophilic surface: 64.234

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

search links for this molecule:

Parent related molecule:

MMs00765101
CHEMBRIDGE-ZINC04182892