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MMsINC code: MMs01901411

Type: Ionized
Formula: C₂₄H₁₅N₂O₅-

SMILES:

O=C/1N(C(=C\C\1=C\c1ccc([N+](=O)[O-])cc1)c1ccccc1)c1ccc(cc1)
C(=O)[O-]

InChI:

InChI=1/C24H16N2O5/c27-23-19(14-16-6-10-21(11-7-16)26(30)31)15-22(17-4-2-1-3-5-17)25(23)20-12-8-18(9-13-20)24(28)29/h1-15H,(H,28,29)/p-1/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.612 kcal/mol

Physical Properties
Molecular Weight: 411.393 g/mol	logS: -7.27248	SlogP: 3.4296	Reactive groups: 0

Topological Properties
Globularity: 0.065199	Sterimol/B1: 2.51157	Sterimol/B2: 3.36967	Sterimol/B3: 3.91282
Sterimol/B4: 9.25318	Sterimol/L: 19.1726

Surface and Volume Properties
Accessible surface: 665.238	Positive charged surface: 301.449	Negative charged surface: 363.789	Volume: 375.75
Hydrophobic surface: 462.355	Hydrophilic surface: 202.883

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01901410
IBS-ZINC04853084