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MMsINC code: MMs01730086

Type: Ionized
Formula: C₁₃H₁₂N₃O₄-

SMILES:

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

InChI:

InChI=1/C13H13N3O4/c17-11(14-6-5-12(18)19)7-16-8-15-10-4-2-1-3-9(10)13(16)20/h1-4,8H,5-7H2,(H,14,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.4151 kcal/mol

Physical Properties
Molecular Weight: 274.256 g/mol	logS: -2.29252	SlogP: -0.9416	Reactive groups: 0

Topological Properties
Globularity: 0.0584632	Sterimol/B1: 2.75105	Sterimol/B2: 2.94178	Sterimol/B3: 4.05941
Sterimol/B4: 5.25769	Sterimol/L: 16.6123

Surface and Volume Properties
Accessible surface: 495.61	Positive charged surface: 286.515	Negative charged surface: 209.096	Volume: 244.75
Hydrophobic surface: 279.834	Hydrophilic surface: 215.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01730085
IBS-ZINC00109909