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MMsINC code: MMs00056535

Type: Neutral
Formula: C₁₀H₁₁N₃O₆

SMILES:

OC(=O)C(Nc1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])C)C

InChI:

InChI=1/C10H11N3O6/c1-5-3-7(12(16)17)9(8(4-5)13(18)19)11-6(2)10(14)15/h3-4,6,11H,1-2H3,(H,14,15)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.715 kcal/mol

Physical Properties
Molecular Weight: 269.213 g/mol	logS: -3.55877	SlogP: 1.69642	Reactive groups: 0

Topological Properties
Globularity: 0.084102	Sterimol/B1: 2.92721	Sterimol/B2: 3.49723	Sterimol/B3: 5.23889
Sterimol/B4: 5.43363	Sterimol/L: 12.9296

Surface and Volume Properties
Accessible surface: 426.117	Positive charged surface: 194.076	Negative charged surface: 232.041	Volume: 215
Hydrophobic surface: 193.786	Hydrophilic surface: 232.331

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs00056536
APOLLO-ZINC03884562