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MMsINC code: MMs02361853

Type: Neutral
Formula: C₁₂H₁₁N₃O₄

SMILES:

O=C1NC(=O)NC=C1CNc1ccc(cc1)C(O)=O

InChI:

InChI=1/C12H11N3O4/c16-10-8(6-14-12(19)15-10)5-13-9-3-1-7(2-4-9)11(17)18/h1-4,6,13H,5H2,(H,17,18)(H2,14,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.2941 kcal/mol

Physical Properties
Molecular Weight: 261.237 g/mol	logS: -1.98284	SlogP: 0.52	Reactive groups: 0

Topological Properties
Globularity: 0.0572779	Sterimol/B1: 2.51628	Sterimol/B2: 3.25689	Sterimol/B3: 4.23756
Sterimol/B4: 4.82567	Sterimol/L: 16.3334

Surface and Volume Properties
Accessible surface: 463.071	Positive charged surface: 259.699	Negative charged surface: 203.372	Volume: 225.25
Hydrophobic surface: 196.327	Hydrophilic surface: 266.744

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02361854
NCID-ZINC01750038