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MMsINC code: MMs00361616

Type: Neutral
Formula: C₁₅H₂₁N₃O₅

SMILES:

O1CCN(CC1)CCCNC(=O)c1cc([N+](=O)[O-])c(OC)cc1

InChI:

InChI=1/C15H21N3O5/c1-22-14-4-3-12(11-13(14)18(20)21)15(19)16-5-2-6-17-7-9-23-10-8-17/h3-4,11H,2,5-10H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1982 kcal/mol

Physical Properties
Molecular Weight: 323.349 g/mol	logS: -2.76276	SlogP: 1.0555	Reactive groups: 0

Topological Properties
Globularity: 0.0210054	Sterimol/B1: 1.969	Sterimol/B2: 2.82314	Sterimol/B3: 3.52865
Sterimol/B4: 7.22034	Sterimol/L: 18.6465

Surface and Volume Properties
Accessible surface: 582.773	Positive charged surface: 418.871	Negative charged surface: 163.902	Volume: 297.75
Hydrophobic surface: 442.911	Hydrophilic surface: 139.862

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00361617
ASINEX-ZINC04699349