MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02296347

Type: Neutral
Formula: C₁₀H₁₃N₂+

SMILES:

[NH3+]CC#CCNc1ccccc1

InChI:

InChI=1/C10H12N2/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-7,12H,8-9,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2601 kcal/mol

Physical Properties
Molecular Weight: 161.228 g/mol	logS: -1.77655	SlogP: 0.343808	Reactive groups: 0

Topological Properties
Globularity: 0.0276062	Sterimol/B1: 2.67061	Sterimol/B2: 3.05957	Sterimol/B3: 3.5999
Sterimol/B4: 3.78524	Sterimol/L: 14.2161

Surface and Volume Properties
Accessible surface: 407.893	Positive charged surface: 287.8	Negative charged surface: 120.092	Volume: 182.125
Hydrophobic surface: 265.669	Hydrophilic surface: 142.224

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02296348
NCID-ZINC01658428