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MMsINC code: MMs01793486

Type: Ionized
Formula: C₁₄H₁₄N₃O₅-

SMILES:

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

InChI:

InChI=1/C14H15N3O5/c1-8(12(20)15-7-6-11(18)19)17-13(21)9-4-2-3-5-10(9)16-14(17)22/h2-5,8H,6-7H2,1H3,(H,15,20)(H,16,22)(H,18,19)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.91642 kcal/mol

Physical Properties
Molecular Weight: 304.282 g/mol	logS: -2.4699	SlogP: -0.681	Reactive groups: 0

Topological Properties
Globularity: 0.0947311	Sterimol/B1: 2.15771	Sterimol/B2: 2.42292	Sterimol/B3: 5.17866
Sterimol/B4: 5.62311	Sterimol/L: 16.6944

Surface and Volume Properties
Accessible surface: 525.257	Positive charged surface: 288.431	Negative charged surface: 236.826	Volume: 266.75
Hydrophobic surface: 287.625	Hydrophilic surface: 237.632

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01793485
IBS-ZINC02133534