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MMsINC code: MMs02363273

Type: Neutral
Formula: C₁₆H₁₇N₃O₄

SMILES:

OCCc1ccc(NC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1

InChI:

InChI=1/C16H17N3O4/c1-11-2-7-14(19(22)23)10-15(11)18-16(21)17-13-5-3-12(4-6-13)8-9-20/h2-7,10,20H,8-9H2,1H3,(H2,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2513 kcal/mol

Physical Properties
Molecular Weight: 315.329 g/mol	logS: -4.03524	SlogP: 3.08199	Reactive groups: 0

Topological Properties
Globularity: 0.0411889	Sterimol/B1: 2.02756	Sterimol/B2: 2.59615	Sterimol/B3: 4.21639
Sterimol/B4: 8.13819	Sterimol/L: 17.3982

Surface and Volume Properties
Accessible surface: 560.255	Positive charged surface: 319.993	Negative charged surface: 240.262	Volume: 290.125
Hydrophobic surface: 376.443	Hydrophilic surface: 183.812

Pharmacophoric Properties
Hydrogen bond donors: 3	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.