MMsINC Database Search


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MMsINC code: MMs00140059

Type: Tautomer
Formula: C₁₆H₁₆N₂

SMILES:

n1c2c(n(Cc3ccccc3)c1CC)cccc2

InChI:

InChI=1/C16H16N2/c1-2-16-17-14-10-6-7-11-15(14)18(16)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6001 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -3.66055	SlogP: 3.91337	Reactive groups: 0

Topological Properties
Globularity: 0.147533	Sterimol/B1: 2.36999	Sterimol/B2: 3.20459	Sterimol/B3: 3.73306
Sterimol/B4: 8.83635	Sterimol/L: 12.1648

Surface and Volume Properties
Accessible surface: 464.6	Positive charged surface: 277.694	Negative charged surface: 186.905	Volume: 251.5
Hydrophobic surface: 410.424	Hydrophilic surface: 54.176

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:

MMs00140058
ASINEX-ZINC00572610