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MMsINC code: MMs03177442

Type: Neutral
Formula: C₉H₈N₂O₅

SMILES:

OC(=O)Cc1ccc(cc1[N+](=O)[O-])C(=O)N

InChI:

InChI=1/C9H8N2O5/c10-9(14)6-2-1-5(4-8(12)13)7(3-6)11(15)16/h1-3H,4H2,(H2,10,14)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8427 kcal/mol

Physical Properties
Molecular Weight: 224.172 g/mol	logS: -2.4581	SlogP: 0.32077	Reactive groups: 0

Topological Properties
Globularity: 0.0644454	Sterimol/B1: 2.59364	Sterimol/B2: 2.68502	Sterimol/B3: 3.60375
Sterimol/B4: 6.1727	Sterimol/L: 12.529

Surface and Volume Properties
Accessible surface: 387.383	Positive charged surface: 191.932	Negative charged surface: 195.452	Volume: 179.25
Hydrophobic surface: 130.369	Hydrophilic surface: 257.014

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

MMs03177443
PUBCHEM-ZINC04831820