MMsINC Database Search


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

MMsINC code: MMs02427058

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O1N(C1c1ccc([N+](=O)[O-])cc1)C1CCCCC1

InChI:

InChI=1/C13H16N2O3/c16-15(17)12-8-6-10(7-9-12)13-14(18-13)11-4-2-1-3-5-11/h6-9,11,13H,1-5H2/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5616 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -3.56489	SlogP: 3.2688	Reactive groups: 1

Topological Properties
Globularity: 0.0498368	Sterimol/B1: 2.43247	Sterimol/B2: 3.07055	Sterimol/B3: 3.67576
Sterimol/B4: 4.8702	Sterimol/L: 15.7521

Surface and Volume Properties
Accessible surface: 473.534	Positive charged surface: 266.637	Negative charged surface: 206.897	Volume: 232.875
Hydrophobic surface: 381.805	Hydrophilic surface: 91.729

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.