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MMsINC code: MMs02229243

Type: Neutral
Formula: C₈H₈N₂O₄

SMILES:

OC(=O)c1cc(cnc1)C(=O)NCO

InChI:

InChI=1/C8H8N2O4/c11-4-10-7(12)5-1-6(8(13)14)3-9-2-5/h1-3,11H,4H2,(H,10,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.7853 kcal/mol

Physical Properties
Molecular Weight: 196.162 g/mol	logS: 0.25477	SlogP: -0.5406	Reactive groups: 0

Topological Properties
Globularity: 0.0175118	Sterimol/B1: 2.26206	Sterimol/B2: 2.91045	Sterimol/B3: 3.15952
Sterimol/B4: 4.60811	Sterimol/L: 13.4175

Surface and Volume Properties
Accessible surface: 371.775	Positive charged surface: 250.53	Negative charged surface: 121.245	Volume: 165.125
Hydrophobic surface: 145.84	Hydrophilic surface: 225.935

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02229244
NCID-ZINC01568343