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MMsINC code: MMs01905708

Type: Ionized
Formula: C₁₇H₁₂N₃O₅-

SMILES:

O=C(Nc1c2cc(ccc2[nH]c1C(=O)[O-])C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H13N3O5/c1-9-6-7-12-11(8-9)14(15(18-12)17(22)23)19-16(21)10-4-2-3-5-13(10)20(24)25/h2-8,18H,1H3,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0201 kcal/mol

Physical Properties
Molecular Weight: 338.299 g/mol	logS: -5.29169	SlogP: 2.00032	Reactive groups: 0

Topological Properties
Globularity: 0.0382953	Sterimol/B1: 2.53005	Sterimol/B2: 2.59998	Sterimol/B3: 4.42246
Sterimol/B4: 9.33379	Sterimol/L: 15.2765

Surface and Volume Properties
Accessible surface: 541.922	Positive charged surface: 244.059	Negative charged surface: 292.428	Volume: 291.375
Hydrophobic surface: 342.139	Hydrophilic surface: 199.783

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01905707
IBS-ZINC04897884