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MMsINC code: MMs02882465

Type: Neutral
Formula: C₁₀H₁₂N₂O₄

SMILES:

O(CCNC(=O)c1cccnc1C(O)=O)C

InChI:

InChI=1/C10H12N2O4/c1-16-6-5-12-9(13)7-3-2-4-11-8(7)10(14)15/h2-4H,5-6H2,1H3,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2699 kcal/mol

Physical Properties
Molecular Weight: 224.216 g/mol	logS: -0.53783	SlogP: 0.156	Reactive groups: 0

Topological Properties
Globularity: 0.0482426	Sterimol/B1: 2.55901	Sterimol/B2: 3.66213	Sterimol/B3: 3.93758
Sterimol/B4: 5.60845	Sterimol/L: 13.0852

Surface and Volume Properties
Accessible surface: 443.233	Positive charged surface: 333.578	Negative charged surface: 109.656	Volume: 203.375
Hydrophobic surface: 296.127	Hydrophilic surface: 147.106

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02882466
PUBCHEM-ZINC02182270