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MMsINC code: MMs00508028

Type: Neutral
Formula: C₁₆H₁₉N₃O₇

SMILES:

O(C)c1cc(cc([N+](=O)[O-])c1O)C1NC(=O)NC(C)=C1C(OC(C)C)=O

InChI:

InChI=1/C16H19N3O7/c1-7(2)26-15(21)12-8(3)17-16(22)18-13(12)9-5-10(19(23)24)14(20)11(6-9)25-4/h5-7,13,20H,1-4H3,(H2,17,18,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6721 kcal/mol

Physical Properties
Molecular Weight: 365.342 g/mol	logS: -3.65064	SlogP: 1.984	Reactive groups: 0

Topological Properties
Globularity: 0.25285	Sterimol/B1: 2.46089	Sterimol/B2: 2.83865	Sterimol/B3: 5.17746
Sterimol/B4: 10.6134	Sterimol/L: 12.7501

Surface and Volume Properties
Accessible surface: 560.443	Positive charged surface: 348.096	Negative charged surface: 212.347	Volume: 315.25
Hydrophobic surface: 296.764	Hydrophilic surface: 263.679

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.