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MMsINC code: MMs03314120

Type: Neutral
Formula: C₉H₈N₂O₄

SMILES:

OC(=O)c1ccccc1C(=O)NC(=O)N

InChI:

InChI=1/C9H8N2O4/c10-9(15)11-7(12)5-3-1-2-4-6(5)8(13)14/h1-4H,(H,13,14)(H3,10,11,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9298 kcal/mol

Physical Properties
Molecular Weight: 208.173 g/mol	logS: -1.83493	SlogP: 0.1933	Reactive groups: 0

Topological Properties
Globularity: 0.0463581	Sterimol/B1: 2.54551	Sterimol/B2: 2.66828	Sterimol/B3: 3.05276
Sterimol/B4: 7.29003	Sterimol/L: 11.938

Surface and Volume Properties
Accessible surface: 383.951	Positive charged surface: 226.323	Negative charged surface: 157.628	Volume: 176
Hydrophobic surface: 153.39	Hydrophilic surface: 230.561

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs03314121
PUBCHEM-ZINC05583639