MMsINC Database Search


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MMsINC code: MMs02198428

Type: Tautomer
Formula: C₁₆H₁₆N₂

SMILES:

[nH]1c2c(nc1CCc1ccc(cc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.217 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -3.97472	SlogP: 3.65646	Reactive groups: 0

Topological Properties
Globularity: 0.0240689	Sterimol/B1: 2.81137	Sterimol/B2: 3.12752	Sterimol/B3: 3.69918
Sterimol/B4: 4.07563	Sterimol/L: 16.8865

Surface and Volume Properties
Accessible surface: 501.538	Positive charged surface: 305.845	Negative charged surface: 195.693	Volume: 250.25
Hydrophobic surface: 458.459	Hydrophilic surface: 43.079

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02198427
NANOSIN-ZINC01515305