MMsINC Database Search


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MMsINC code: MMs00602619

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O=C(N1CCCCCC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H16N2O3/c16-13(14-9-3-1-2-4-10-14)11-5-7-12(8-6-11)15(17)18/h5-8H,1-4,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5899 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -3.17117	SlogP: 2.611	Reactive groups: 0

Topological Properties
Globularity: 0.123354	Sterimol/B1: 2.56124	Sterimol/B2: 3.39033	Sterimol/B3: 3.82989
Sterimol/B4: 5.66486	Sterimol/L: 13.4811

Surface and Volume Properties
Accessible surface: 452.162	Positive charged surface: 260.465	Negative charged surface: 191.697	Volume: 233.875
Hydrophobic surface: 341.006	Hydrophilic surface: 111.156

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

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Ions/Tautomers related molecules: no related molecules available.