MMsINC Database Search


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

MMsINC code: MMs03263189

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

[O-][N+]1(CCCC1c1cccnc1)C

InChI:

InChI=1/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9629 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -0.88386	SlogP: 1.9564	Reactive groups: 0

Topological Properties
Globularity: 0.273303	Sterimol/B1: 2.4697	Sterimol/B2: 3.7013	Sterimol/B3: 3.91801
Sterimol/B4: 5.74143	Sterimol/L: 10.9125

Surface and Volume Properties
Accessible surface: 363.031	Positive charged surface: 274.513	Negative charged surface: 88.5182	Volume: 180.25
Hydrophobic surface: 316.08	Hydrophilic surface: 46.951

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.