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ALFAAESAR-ZINC02146633

MMsINC code: MMs00022570

Type: Tautomer
Formula: C₁₂H₁₃N

SMILES:

NC(C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C12H13N/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-9H,13H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8811 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 171.243 g/mol	logS: -3.25489	SlogP: 2.955	Reactive groups: 0

Topological Properties
Globularity: 0.077593	Sterimol/B1: 2.10168	Sterimol/B2: 3.57773	Sterimol/B3: 4.44583
Sterimol/B4: 4.75768	Sterimol/L: 12.0813

Surface and Volume Properties
Accessible surface: 392.151	Positive charged surface: 235.094	Negative charged surface: 144.985	Volume: 187.375
Hydrophobic surface: 314.548	Hydrophilic surface: 77.603

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00022569
ALFAAESAR-ZINC02146633