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MMsINC code: MMs00817410

Type: Neutral
Formula: C₁₇H₁₇N₃O₅

SMILES:

O(CCCC(O\N=C(/N)\c1cc([N+](=O)[O-])ccc1)=O)c1ccccc1

InChI:

InChI=1/C17H17N3O5/c18-17(13-6-4-7-14(12-13)20(22)23)19-25-16(21)10-5-11-24-15-8-2-1-3-9-15/h1-4,6-9,12H,5,10-11H2,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.087 kcal/mol

Physical Properties
Molecular Weight: 343.339 g/mol	logS: -4.87897	SlogP: 2.6175	Reactive groups: 0

Topological Properties
Globularity: 0.00345332	Sterimol/B1: 2.37447	Sterimol/B2: 2.37654	Sterimol/B3: 3.6486
Sterimol/B4: 5.00836	Sterimol/L: 22.3974

Surface and Volume Properties
Accessible surface: 630.068	Positive charged surface: 337.511	Negative charged surface: 292.557	Volume: 312.25
Hydrophobic surface: 434.323	Hydrophilic surface: 195.745

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: no related molecules available.