MMsINC Database Search


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MMsINC code: MMs00070600

Type: Neutral
Formula: C₁₀H₁₄N₂

SMILES:

N1CCc2c(cccc2)C1CN

InChI:

InChI=1/C10H14N2/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-4,10,12H,5-7,11H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.299 kcal/mol

Physical Properties
Molecular Weight: 162.236 g/mol	logS: -1.00061	SlogP: 0.92757	Reactive groups: 0

Topological Properties
Globularity: 0.0960512	Sterimol/B1: 2.57152	Sterimol/B2: 3.21456	Sterimol/B3: 3.52092
Sterimol/B4: 5.66372	Sterimol/L: 10.9428

Surface and Volume Properties
Accessible surface: 367.971	Positive charged surface: 265.962	Negative charged surface: 102.009	Volume: 173.875
Hydrophobic surface: 288.154	Hydrophilic surface: 79.817

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

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Ions/Tautomers related molecules

MMs00070601
ASINEX-ZINC00078161