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MMsINC code: MMs01730085

Type: Neutral
Formula: C₁₃H₁₃N₃O₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9268 kcal/mol

Physical Properties
Molecular Weight: 275.264 g/mol	logS: -2.03207	SlogP: 0.3931	Reactive groups: 0

Topological Properties
Globularity: 0.0565733	Sterimol/B1: 2.33212	Sterimol/B2: 3.49581	Sterimol/B3: 3.69765
Sterimol/B4: 5.65288	Sterimol/L: 17.3315

Surface and Volume Properties
Accessible surface: 503.925	Positive charged surface: 315.926	Negative charged surface: 188	Volume: 244.75
Hydrophobic surface: 290.14	Hydrophilic surface: 213.785

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

MMs01730086
IBS-ZINC00109909