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MMsINC code: MMs00263761

Type: Ionized
Formula: C₁₇H₁₄N₃O₄-

SMILES:

O=C(N\C(=C/c1cccnc1)\C(=O)NCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C17H15N3O4/c21-15(22)11-19-17(24)14(9-12-5-4-8-18-10-12)20-16(23)13-6-2-1-3-7-13/h1-10H,11H2,(H,19,24)(H,20,23)(H,21,22)/p-1/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7504 kcal/mol

Physical Properties
Molecular Weight: 324.316 g/mol	logS: -3.041	SlogP: -0.2814	Reactive groups: 0

Topological Properties
Globularity: 0.104276	Sterimol/B1: 3.29694	Sterimol/B2: 3.94961	Sterimol/B3: 3.95187
Sterimol/B4: 7.14756	Sterimol/L: 16.489

Surface and Volume Properties
Accessible surface: 575.741	Positive charged surface: 327.543	Negative charged surface: 248.198	Volume: 300.375
Hydrophobic surface: 402.014	Hydrophilic surface: 173.727

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00263758
ASINEX-ZINC02097486