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MMsINC code: MMs03524165

Type: Ionized
Formula: C₁₃H₁₂N₃O₄-

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C13H13N3O4/c1-8(13(19)20)15-11(17)6-16-7-14-10-5-3-2-4-9(10)12(16)18/h2-5,7-8H,6H2,1H3,(H,15,17)(H,19,20)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6766 kcal/mol

Physical Properties
Molecular Weight: 274.256 g/mol	logS: -2.73781	SlogP: -0.9432	Reactive groups: 0

Topological Properties
Globularity: 0.061169	Sterimol/B1: 2.19695	Sterimol/B2: 3.4188	Sterimol/B3: 4.37755
Sterimol/B4: 4.84041	Sterimol/L: 15.5094

Surface and Volume Properties
Accessible surface: 487.805	Positive charged surface: 272.957	Negative charged surface: 214.848	Volume: 243.375
Hydrophobic surface: 275.284	Hydrophilic surface: 212.521

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs03524164
PUBCHEM-ZINC06071327