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MMsINC code: MMs02253668

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)C(NC(=O)C)Cc1ccccc1

InChI:

InChI=1/C17H17N3O4/c1-12(21)18-16(10-13-6-3-2-4-7-13)17(22)19-14-8-5-9-15(11-14)20(23)24/h2-9,11,16H,10H2,1H3,(H,18,21)(H,19,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.293 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -4.3865	SlogP: 2.28067	Reactive groups: 0

Topological Properties
Globularity: 0.037648	Sterimol/B1: 2.06616	Sterimol/B2: 2.9955	Sterimol/B3: 3.00729
Sterimol/B4: 8.21192	Sterimol/L: 16.7712

Surface and Volume Properties
Accessible surface: 573.513	Positive charged surface: 292.74	Negative charged surface: 280.773	Volume: 300.375
Hydrophobic surface: 425.476	Hydrophilic surface: 148.037

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.