MMsINC Database Search


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MMsINC code: MMs00079911

Type: Tautomer
Formula: C₁₂H₁₆N₂

SMILES:

n1(c2c(cccc2)c(CCN)c1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1007 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -1.60857	SlogP: 2.34709	Reactive groups: 0

Topological Properties
Globularity: 0.0749554	Sterimol/B1: 2.22992	Sterimol/B2: 2.51049	Sterimol/B3: 3.00897
Sterimol/B4: 8.01087	Sterimol/L: 11.597

Surface and Volume Properties
Accessible surface: 414.807	Positive charged surface: 291.439	Negative charged surface: 118.374	Volume: 206.375
Hydrophobic surface: 342.21	Hydrophilic surface: 72.597

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00079910
ASINEX-ZINC00129265