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MAYBRIDGE-ZINC05177651

MMsINC code: MMs02175420

Type: Tautomer
Formula: C₁₂H₁₂N₂

SMILES:

n1cc(ccc1)-c1ccccc1CN

InChI:

InChI=1/C12H12N2/c13-8-10-4-1-2-6-12(10)11-5-3-7-14-9-11/h1-7,9H,8,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0248 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -2.21804	SlogP: 2.4737	Reactive groups: 0

Topological Properties
Globularity: 0.145007	Sterimol/B1: 3.1097	Sterimol/B2: 3.5067	Sterimol/B3: 3.66098
Sterimol/B4: 4.90957	Sterimol/L: 12.0877

Surface and Volume Properties
Accessible surface: 391.175	Positive charged surface: 272.074	Negative charged surface: 116.21	Volume: 193
Hydrophobic surface: 311.554	Hydrophilic surface: 79.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02175419
MAYBRIDGE-ZINC05177651