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MMsINC code: MMs02701685

Type: Neutral
Formula: C₁₆H₁₇N₃O₆

SMILES:

O=C1C(C(=O)C)C(N(CCNC(=O)C)C1=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H17N3O6/c1-9(20)13-14(11-3-5-12(6-4-11)19(24)25)18(16(23)15(13)22)8-7-17-10(2)21/h3-6,13-14H,7-8H2,1-2H3,(H,17,21)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6912 kcal/mol

Physical Properties
Molecular Weight: 347.327 g/mol	logS: -2.97056	SlogP: 0.484	Reactive groups: 0

Topological Properties
Globularity: 0.160314	Sterimol/B1: 2.19162	Sterimol/B2: 2.7209	Sterimol/B3: 5.48571
Sterimol/B4: 10.428	Sterimol/L: 13.9075

Surface and Volume Properties
Accessible surface: 573.094	Positive charged surface: 281.69	Negative charged surface: 291.404	Volume: 305
Hydrophobic surface: 333.341	Hydrophilic surface: 239.753

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02701687
PUBCHEM-ZINC00552370