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MMsINC code: MMs00520299

Type: Neutral
Formula: C₁₅H₁₆N₄O₆

SMILES:

O(C)c1cc(ccc1)C(=O)NC(OCCn1c(cnc1[N+](=O)[O-])C)=O

InChI:

InChI=1/C15H16N4O6/c1-10-9-16-14(19(22)23)18(10)6-7-25-15(21)17-13(20)11-4-3-5-12(8-11)24-2/h3-5,8-9H,6-7H2,1-2H3,(H,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3882 kcal/mol

Physical Properties
Molecular Weight: 348.315 g/mol	logS: -4.04345	SlogP: 1.94132	Reactive groups: 0

Topological Properties
Globularity: 0.0433848	Sterimol/B1: 2.06102	Sterimol/B2: 3.90485	Sterimol/B3: 4.05939
Sterimol/B4: 7.73729	Sterimol/L: 19.6705

Surface and Volume Properties
Accessible surface: 597.901	Positive charged surface: 360.366	Negative charged surface: 237.534	Volume: 303.125
Hydrophobic surface: 387.338	Hydrophilic surface: 210.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.