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MMsINC code: MMs02916694

Type: Neutral
Formula: C₁₁H₁₁N₃O₆

SMILES:

OC(=O)CNC(=O)CNC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C11H11N3O6/c15-9(12-6-10(16)17)5-13-11(18)7-2-1-3-8(4-7)14(19)20/h1-4H,5-6H2,(H,12,15)(H,13,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7775 kcal/mol

Physical Properties
Molecular Weight: 281.224 g/mol	logS: -2.48965	SlogP: -0.4746	Reactive groups: 0

Topological Properties
Globularity: 0.00543454	Sterimol/B1: 2.37438	Sterimol/B2: 2.37685	Sterimol/B3: 2.56459
Sterimol/B4: 5.88083	Sterimol/L: 18.3755

Surface and Volume Properties
Accessible surface: 493.056	Positive charged surface: 247.947	Negative charged surface: 245.109	Volume: 231.5
Hydrophobic surface: 208.371	Hydrophilic surface: 284.685

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02916695
PUBCHEM-ZINC02751375