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ACROSORGANICS-ZINC01701854

MMsINC code: MMs00011420

Type: Tautomer
Formula: C₁₂H₁₃N

SMILES:

NC(C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C12H13N/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-9H,13H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6007 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: 0.0905236	Sterimol/B1: 2.21932	Sterimol/B2: 3.03224	Sterimol/B3: 4.02401
Sterimol/B4: 6.46923	Sterimol/L: 10.8324

Surface and Volume Properties
Accessible surface: 375.016	Positive charged surface: 216.528	Negative charged surface: 149.321	Volume: 183.875
Hydrophobic surface: 302.099	Hydrophilic surface: 72.917

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:

MMs00011419
ACROSORGANICS-ZINC01701854