MMsINC Database Search


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MMsINC code: MMs00096234

Type: Tautomer
Formula: C₁₆H₁₆N₂

SMILES:

n1c2c(n(CCc3ccccc3)c1C)cccc2

InChI:

InChI=1/C16H16N2/c1-13-17-15-9-5-6-10-16(15)18(13)12-11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5198 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -3.52025	SlogP: 3.85379	Reactive groups: 0

Topological Properties
Globularity: 0.0286913	Sterimol/B1: 2.29484	Sterimol/B2: 2.53672	Sterimol/B3: 2.96257
Sterimol/B4: 7.98736	Sterimol/L: 14.6745

Surface and Volume Properties
Accessible surface: 477.015	Positive charged surface: 270.844	Negative charged surface: 206.171	Volume: 250.5
Hydrophobic surface: 450.456	Hydrophilic surface: 26.559

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:

MMs00096231
ASINEX-ZINC00237690