MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02453280

Type: Tautomer
Formula: C₁₂H₁₆N₂

SMILES:

[nH]1c2c(cc1C(CC)CN)cccc2

InChI:

InChI=1/C12H16N2/c1-2-9(8-13)12-7-10-5-3-4-6-11(10)14-12/h3-7,9,14H,2,8,13H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0021 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -2.27108	SlogP: 2.6202	Reactive groups: 0

Topological Properties
Globularity: 0.141337	Sterimol/B1: 2.44727	Sterimol/B2: 2.48486	Sterimol/B3: 4.52986
Sterimol/B4: 5.82217	Sterimol/L: 12.5694

Surface and Volume Properties
Accessible surface: 414.471	Positive charged surface: 276.855	Negative charged surface: 133.161	Volume: 204.125
Hydrophobic surface: 322.385	Hydrophilic surface: 92.086

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs02453279
NCID-ZINC05340831