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MMsINC code: MMs01614062

Type: Neutral
Formula: C₁₇H₂₀N₄O₅

SMILES:

O=C1N(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)NC12CCCCCC2

InChI:

InChI=1/C17H20N4O5/c22-14(18-12-5-7-13(8-6-12)21(25)26)11-20-15(23)17(19-16(20)24)9-3-1-2-4-10-17/h5-8H,1-4,9-11H2,(H,18,22)(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.211 kcal/mol

Physical Properties
Molecular Weight: 360.37 g/mol	logS: -4.80751	SlogP: 2.1781	Reactive groups: 0

Topological Properties
Globularity: 0.0523803	Sterimol/B1: 3.64169	Sterimol/B2: 4.24494	Sterimol/B3: 4.31897
Sterimol/B4: 4.92026	Sterimol/L: 18.0516

Surface and Volume Properties
Accessible surface: 580.011	Positive charged surface: 324.773	Negative charged surface: 255.238	Volume: 315.625
Hydrophobic surface: 383.252	Hydrophilic surface: 196.759

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.