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MMsINC code: MMs00451077

Type: Ionized
Formula: C₁₄H₁₄N₃O₅-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.374 kcal/mol

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

Topological Properties
Globularity: 0.053122	Sterimol/B1: 3.00276	Sterimol/B2: 3.73276	Sterimol/B3: 3.84147
Sterimol/B4: 5.20275	Sterimol/L: 17.0056

Surface and Volume Properties
Accessible surface: 527.788	Positive charged surface: 294.649	Negative charged surface: 233.139	Volume: 267.5
Hydrophobic surface: 288.74	Hydrophilic surface: 239.048

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

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Parent related molecule:

MMs00451076
AURORAFEINCHEMIE-ZINC02128362