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MMsINC code: MMs00432376

Type: Neutral
Formula: C₁₆H₁₉N₃O₆

SMILES:

Oc1ccc(cc1[N+](=O)[O-])C1NC(=O)NC(C)=C1C(OCCCC)=O

InChI:

InChI=1/C16H19N3O6/c1-3-4-7-25-15(21)13-9(2)17-16(22)18-14(13)10-5-6-12(20)11(8-10)19(23)24/h5-6,8,14,20H,3-4,7H2,1-2H3,(H2,17,18,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.899 kcal/mol

Physical Properties
Molecular Weight: 349.343 g/mol	logS: -3.99004	SlogP: 2.3671	Reactive groups: 0

Topological Properties
Globularity: 0.106724	Sterimol/B1: 3.32915	Sterimol/B2: 3.7984	Sterimol/B3: 4.02826
Sterimol/B4: 7.34621	Sterimol/L: 14.8958

Surface and Volume Properties
Accessible surface: 547.504	Positive charged surface: 334.257	Negative charged surface: 213.247	Volume: 307.75
Hydrophobic surface: 312.811	Hydrophilic surface: 234.693

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.