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MMsINC code: MMs03762444

Type: Neutral
Formula: C₁₂H₁₄N₂O₄

SMILES:

OC1c2nc(cc(c2C=CC1N)C(O)C)C(O)=O

InChI:

InChI=1/C12H14N2O4/c1-5(15)7-4-9(12(17)18)14-10-6(7)2-3-8(13)11(10)16/h2-5,8,11,15-16H,13H2,1H3,(H,17,18)/t5-,8+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2963 kcal/mol

Physical Properties
Molecular Weight: 250.254 g/mol	logS: -0.59081	SlogP: 0.4116	Reactive groups: 0

Topological Properties
Globularity: 0.174594	Sterimol/B1: 2.52618	Sterimol/B2: 2.9839	Sterimol/B3: 4.17821
Sterimol/B4: 8.76731	Sterimol/L: 11.0137

Surface and Volume Properties
Accessible surface: 443.767	Positive charged surface: 285.781	Negative charged surface: 157.986	Volume: 223.125
Hydrophobic surface: 153.44	Hydrophilic surface: 290.327

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03762445
PUBCHEM-ZINC06487598