MMsINC Database Search


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

MMsINC code: MMs02885805

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

[O-][N+]1(CCCC1c1ccc[n+]([O-])c1)C

InChI:

InChI=1/C10H14N2O2/c1-12(14)7-3-5-10(12)9-4-2-6-11(13)8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5924 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -1.21715	SlogP: 1.1948	Reactive groups: 0

Topological Properties
Globularity: 0.209039	Sterimol/B1: 2.28921	Sterimol/B2: 2.79964	Sterimol/B3: 4.80488
Sterimol/B4: 5.22774	Sterimol/L: 10.8245

Surface and Volume Properties
Accessible surface: 381.929	Positive charged surface: 238.487	Negative charged surface: 143.443	Volume: 188.375
Hydrophobic surface: 318.249	Hydrophilic surface: 63.68

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.