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MMsINC code: MMs00796010

Type: Neutral
Formula: C₁₅H₁₉N₃O₄

SMILES:

O=C(NCC(=O)Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1

InChI:

InChI=1/C15H19N3O4/c19-14(10-16-15(20)11-4-2-1-3-5-11)17-12-6-8-13(9-7-12)18(21)22/h6-9,11H,1-5,10H2,(H,16,20)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.165 kcal/mol

Physical Properties
Molecular Weight: 305.334 g/mol	logS: -4.40429	SlogP: 2.2298	Reactive groups: 0

Topological Properties
Globularity: 0.0337941	Sterimol/B1: 2.25731	Sterimol/B2: 3.85388	Sterimol/B3: 3.92628
Sterimol/B4: 4.50343	Sterimol/L: 18.5173

Surface and Volume Properties
Accessible surface: 557.997	Positive charged surface: 340.271	Negative charged surface: 217.725	Volume: 280.75
Hydrophobic surface: 391.048	Hydrophilic surface: 166.949

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.