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MMsINC code: MMs01562903

Type: Neutral
Formula: C₁₈H₁₇N₃O₆

SMILES:

O1CCN(CC1)c1ccc([N+](=O)[O-])cc1C(=O)Nc1cc2OCOc2cc1

InChI:

InChI=1/C18H17N3O6/c22-18(19-12-1-4-16-17(9-12)27-11-26-16)14-10-13(21(23)24)2-3-15(14)20-5-7-25-8-6-20/h1-4,9-10H,5-8,11H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.93 kcal/mol

Physical Properties
Molecular Weight: 371.349 g/mol	logS: -4.31909	SlogP: 2.4124	Reactive groups: 0

Topological Properties
Globularity: 0.0652821	Sterimol/B1: 2.70185	Sterimol/B2: 4.55746	Sterimol/B3: 4.58723
Sterimol/B4: 7.84075	Sterimol/L: 15.3448

Surface and Volume Properties
Accessible surface: 596.486	Positive charged surface: 378.831	Negative charged surface: 217.655	Volume: 320
Hydrophobic surface: 411.179	Hydrophilic surface: 185.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.