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MMsINC code: MMs02204307

Type: Neutral
Formula: C₉H₈N₂O₅

SMILES:

OC(=O)c1ccccc1NC(=O)C(=O)NO

InChI:

InChI=1/C9H8N2O5/c12-7(8(13)11-16)10-6-4-2-1-3-5(6)9(14)15/h1-4,16H,(H,10,12)(H,11,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9278 kcal/mol

Physical Properties
Molecular Weight: 224.172 g/mol	logS: -1.63832	SlogP: -0.1713	Reactive groups: 0

Topological Properties
Globularity: 0.00958424	Sterimol/B1: 2.262	Sterimol/B2: 2.4351	Sterimol/B3: 3.28904
Sterimol/B4: 6.49457	Sterimol/L: 13.0106

Surface and Volume Properties
Accessible surface: 403.09	Positive charged surface: 221.884	Negative charged surface: 181.206	Volume: 182.75
Hydrophobic surface: 150.774	Hydrophilic surface: 252.316

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02204308
NANOSIN-ZINC04244491