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MMsINC code: MMs00412830

Type: Ionized
Formula: C₂₃H₁₆N₃O₅-

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1-c1nc([nH]c1-c1ccccc1)-c1ccc(cc1)C
(=O)[O-]

InChI:

InChI=1/C23H17N3O5/c1-31-19-12-11-17(26(29)30)13-18(19)21-20(14-5-3-2-4-6-14)24-22(25-21)15-7-9-16(10-8-15)23(27)28/h2-13H,1H3,(H,24,25)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.413 kcal/mol

Physical Properties
Molecular Weight: 414.397 g/mol	logS: -8.53558	SlogP: 3.691	Reactive groups: 0

Topological Properties
Globularity: 0.136654	Sterimol/B1: 2.20945	Sterimol/B2: 2.38197	Sterimol/B3: 7.68493
Sterimol/B4: 10.2546	Sterimol/L: 17.2189

Surface and Volume Properties
Accessible surface: 676.146	Positive charged surface: 341.059	Negative charged surface: 335.088	Volume: 376.375
Hydrophobic surface: 484.769	Hydrophilic surface: 191.377

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

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Parent related molecule:

MMs00412829
ASINEX-ZINC04954580