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ASINEX-ZINC02949409

MMsINC code: MMs00281791

Type: Ionized
Formula: C₁₇H₁₄N₃O₇-

SMILES:

o1cccc1C(=O)N\C(=C\c1ccc([N+](=O)[O-])cc1)\C(=O)NC(C(=O)[O-]
)C

InChI:

InChI=1/C17H15N3O7/c1-10(17(23)24)18-15(21)13(19-16(22)14-3-2-8-27-14)9-11-4-6-12(7-5-11)20(25)26/h2-10H,1H3,(H,18,21)(H,19,22)(H,23,24)/p-1/b13-9-/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9569 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 372.313 g/mol	logS: -5.16815	SlogP: 0.2133	Reactive groups: 0

Topological Properties
Globularity: 0.0899316	Sterimol/B1: 3.39004	Sterimol/B2: 4.03312	Sterimol/B3: 4.56475
Sterimol/B4: 7.70191	Sterimol/L: 15.74

Surface and Volume Properties
Accessible surface: 611.445	Positive charged surface: 275.304	Negative charged surface: 336.141	Volume: 321.25
Hydrophobic surface: 367.181	Hydrophilic surface: 244.264

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00281790
ASINEX-ZINC02949409