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MMsINC code: MMs00432377

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2801 kcal/mol

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

Topological Properties
Globularity: 0.12159	Sterimol/B1: 3.14919	Sterimol/B2: 3.86891	Sterimol/B3: 4.0121
Sterimol/B4: 7.23574	Sterimol/L: 14.9729

Surface and Volume Properties
Accessible surface: 551.728	Positive charged surface: 339.204	Negative charged surface: 212.524	Volume: 307
Hydrophobic surface: 315.448	Hydrophilic surface: 236.28

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.