MMsINC Database Search


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MMsINC code: MMs00330248

Type: Tautomer
Formula: C₁₃H₁₆N₂

SMILES:

n1c2c(n(CCC)c1C1CC1)cccc2

InChI:

InChI=1/C13H16N2/c1-2-9-15-12-6-4-3-5-11(12)14-13(15)10-7-8-10/h3-6,10H,2,7-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5332 kcal/mol

Physical Properties
Molecular Weight: 200.285 g/mol	logS: -2.52136	SlogP: 3.5901	Reactive groups: 0

Topological Properties
Globularity: 0.0947175	Sterimol/B1: 2.13841	Sterimol/B2: 2.53668	Sterimol/B3: 3.26555
Sterimol/B4: 8.27625	Sterimol/L: 11.3428

Surface and Volume Properties
Accessible surface: 436.498	Positive charged surface: 285.101	Negative charged surface: 151.397	Volume: 217.75
Hydrophobic surface: 356.06	Hydrophilic surface: 80.438

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

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Parent related molecule:

MMs00330247
ASINEX-ZINC04385566