MMsINC Database Search


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MMsINC code: MMs00096575

Type: Tautomer
Formula: C₁₆H₁₄N₂

SMILES:

n1c2c(n(CC=C)c1-c1ccccc1)cccc2

InChI:

InChI=1/C16H14N2/c1-2-12-18-15-11-7-6-10-14(15)17-16(18)13-8-4-3-5-9-13/h2-11H,1,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7592 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -4.88048	SlogP: 4.1557	Reactive groups: 0

Topological Properties
Globularity: 0.0439101	Sterimol/B1: 2.23547	Sterimol/B2: 2.26132	Sterimol/B3: 3.65231
Sterimol/B4: 7.79184	Sterimol/L: 13.7294

Surface and Volume Properties
Accessible surface: 457.783	Positive charged surface: 250.886	Negative charged surface: 206.898	Volume: 244.875
Hydrophobic surface: 386.487	Hydrophilic surface: 71.296

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00096574
ASINEX-ZINC00238949