MMsINC Database Search


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MMsINC code: MMs01725649

Type: Neutral
Formula: C₉H₁₂N+

SMILES:

[NH3+]C1CC1c1ccccc1

InChI:

InChI=1/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/p+1/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.306 kcal/mol

Physical Properties
Molecular Weight: 134.202 g/mol	logS: -1.31205	SlogP: 0.7844	Reactive groups: 0

Topological Properties
Globularity: 0.170093	Sterimol/B1: 2.82912	Sterimol/B2: 3.51461	Sterimol/B3: 3.74903
Sterimol/B4: 3.83014	Sterimol/L: 10.0854

Surface and Volume Properties
Accessible surface: 339.381	Positive charged surface: 238.257	Negative charged surface: 101.124	Volume: 153.875
Hydrophobic surface: 254.922	Hydrophilic surface: 84.459

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs01725650
FDA-ZINC01639567