MMsINC Database Search


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MMsINC code: MMs00396453

Type: Neutral
Formula: C₂₁H₁₇N₃O₅

SMILES:

O=C(N(Cc1ccccc1)c1cc([N+](=O)[O-])c(cc1)C)c1ccc([N+](=O)[O-]
)cc1

InChI:

InChI=1/C21H17N3O5/c1-15-7-10-19(13-20(15)24(28)29)22(14-16-5-3-2-4-6-16)21(25)17-8-11-18(12-9-17)23(26)27/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=224.792 kcal/mol

Physical Properties
Molecular Weight: 391.383 g/mol	logS: -6.75771	SlogP: 4.92482	Reactive groups: 0

Topological Properties
Globularity: 0.114794	Sterimol/B1: 3.2768	Sterimol/B2: 3.83831	Sterimol/B3: 4.93453
Sterimol/B4: 8.01597	Sterimol/L: 16.6482

Surface and Volume Properties
Accessible surface: 606.361	Positive charged surface: 269.363	Negative charged surface: 336.998	Volume: 347.5
Hydrophobic surface: 416.97	Hydrophilic surface: 189.391

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.