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MMsINC code: MMs00412829

Type: Neutral
Formula: C₂₃H₁₇N₃O₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.055 kcal/mol

Physical Properties
Molecular Weight: 415.405 g/mol	logS: -8.27513	SlogP: 5.0257	Reactive groups: 0

Topological Properties
Globularity: 0.0723342	Sterimol/B1: 2.14482	Sterimol/B2: 2.21063	Sterimol/B3: 6.04431
Sterimol/B4: 10.7837	Sterimol/L: 18.2674

Surface and Volume Properties
Accessible surface: 671.212	Positive charged surface: 365.7	Negative charged surface: 305.512	Volume: 375.875
Hydrophobic surface: 475.175	Hydrophilic surface: 196.037

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00412830
ASINEX-ZINC04954580