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ASINEX-ZINC00083077

MMsINC code: MMs00071597

Type: Ionized
Formula: C₁₇H₁₄N₃O₄-

SMILES:

O=C1Nc2c(NC1CC(=O)Nc1cc(ccc1)C(=O)[O-])cccc2

InChI:

InChI=1/C17H15N3O4/c21-15(18-11-5-3-4-10(8-11)17(23)24)9-14-16(22)20-13-7-2-1-6-12(13)19-14/h1-8,14,19H,9H2,(H,18,21)(H,20,22)(H,23,24)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.673 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 324.316 g/mol	logS: -3.64047	SlogP: 0.8115	Reactive groups: 0

Topological Properties
Globularity: 0.0582851	Sterimol/B1: 2.43597	Sterimol/B2: 2.49603	Sterimol/B3: 4.63424
Sterimol/B4: 6.67524	Sterimol/L: 17.1996

Surface and Volume Properties
Accessible surface: 554.245	Positive charged surface: 292.526	Negative charged surface: 261.719	Volume: 293.625
Hydrophobic surface: 347.935	Hydrophilic surface: 206.31

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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:

MMs00071596
ASINEX-ZINC00083077