MMsINC Database Search


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MMsINC code: MMs01233441

Type: Tautomer
Formula: C₁₂H₁₆N₂

SMILES:

n1c2c(n(CC)c1CCC)cccc2

InChI:

InChI=1/C12H16N2/c1-3-7-12-13-10-8-5-6-9-11(10)14(12)4-2/h5-6,8-9H,3-4,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2537 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -2.73508	SlogP: 3.27507	Reactive groups: 0

Topological Properties
Globularity: 0.0745255	Sterimol/B1: 2.48454	Sterimol/B2: 3.20662	Sterimol/B3: 3.64257
Sterimol/B4: 5.71075	Sterimol/L: 12.5936

Surface and Volume Properties
Accessible surface: 413.077	Positive charged surface: 274.735	Negative charged surface: 138.342	Volume: 205.5
Hydrophobic surface: 345.136	Hydrophilic surface: 67.941

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:

MMs01233440
ENAMINE-ZINC00572351