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MMsINC code: MMs01664534

Type: Neutral
Formula: C₁₇H₁₇N₃O₅

SMILES:

O(C)c1cc([N+](=O)[O-])c(NC(=O)CNc2cc(ccc2)C(=O)C)cc1

InChI:

InChI=1/C17H17N3O5/c1-11(21)12-4-3-5-13(8-12)18-10-17(22)19-15-7-6-14(25-2)9-16(15)20(23)24/h3-9,18H,10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.05 kcal/mol

Physical Properties
Molecular Weight: 343.339 g/mol	logS: -4.33065	SlogP: 2.8566	Reactive groups: 0

Topological Properties
Globularity: 0.0121718	Sterimol/B1: 2.47148	Sterimol/B2: 3.12139	Sterimol/B3: 3.18935
Sterimol/B4: 6.75317	Sterimol/L: 19.4761

Surface and Volume Properties
Accessible surface: 592.006	Positive charged surface: 342.25	Negative charged surface: 249.756	Volume: 310
Hydrophobic surface: 416.252	Hydrophilic surface: 175.754

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.