MMsINC Database Search


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MMsINC code: MMs00094242

Type: Tautomer
Formula: C₁₅H₁₄N₂

SMILES:

n1c2c(n(Cc3ccccc3)c1C)cccc2

InChI:

InChI=1/C15H14N2/c1-12-16-14-9-5-6-10-15(14)17(12)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8542 kcal/mol

Physical Properties
Molecular Weight: 222.291 g/mol	logS: -3.45878	SlogP: 3.65942	Reactive groups: 0

Topological Properties
Globularity: 0.129515	Sterimol/B1: 2.43094	Sterimol/B2: 3.10394	Sterimol/B3: 3.71708
Sterimol/B4: 7.92552	Sterimol/L: 12.3585

Surface and Volume Properties
Accessible surface: 442.255	Positive charged surface: 249.357	Negative charged surface: 192.898	Volume: 234.625
Hydrophobic surface: 405.664	Hydrophilic surface: 36.591

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:

MMs00094241
ASINEX-ZINC00225592