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MMsINC code: MMs00479623

Type: Ionized
Formula: C₁₃H₁₂N₃O₅-

SMILES:

O=C1NC(C(C(=O)[O-])=C(N1C)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H13N3O5/c1-7-10(12(17)18)11(14-13(19)15(7)2)8-4-3-5-9(6-8)16(20)21/h3-6,11H,1-2H3,(H,14,19)(H,17,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.6871 kcal/mol

Physical Properties
Molecular Weight: 290.255 g/mol	logS: -3.04992	SlogP: 0.4103	Reactive groups: 0

Topological Properties
Globularity: 0.136441	Sterimol/B1: 2.98927	Sterimol/B2: 3.09683	Sterimol/B3: 4.28972
Sterimol/B4: 5.99769	Sterimol/L: 13.9885

Surface and Volume Properties
Accessible surface: 474.042	Positive charged surface: 233.378	Negative charged surface: 240.664	Volume: 247.875
Hydrophobic surface: 260.099	Hydrophilic surface: 213.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00479622
AURORAFEINCHEMIE-ZINC06667159