MMsINC Database Search


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MMsINC code: MMs01889881

Type: Neutral
Formula: C₁₅H₁₁N₃O₆

SMILES:

OC(=O)c1ccccc1NC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H11N3O6/c19-13(16-9-5-7-10(8-6-9)18(23)24)14(20)17-12-4-2-1-3-11(12)15(21)22/h1-8H,(H,16,19)(H,17,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.435 kcal/mol

Physical Properties
Molecular Weight: 329.268 g/mol	logS: -4.34303	SlogP: 1.8702	Reactive groups: 0

Topological Properties
Globularity: 0.0256846	Sterimol/B1: 2.8686	Sterimol/B2: 3.17945	Sterimol/B3: 3.38629
Sterimol/B4: 6.25915	Sterimol/L: 17.8824

Surface and Volume Properties
Accessible surface: 542.974	Positive charged surface: 261.17	Negative charged surface: 281.805	Volume: 274.125
Hydrophobic surface: 293.078	Hydrophilic surface: 249.896

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs01889882
IBS-ZINC04729121