MMsINC Database Search


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MMsINC code: MMs00755927

Type: Neutral
Formula: C₁₅H₁₃N₃O₄

SMILES:

O=[N+]([O-])c1cc(N2CCCc3c2cccc3)ccc1[N+](=O)[O-]

InChI:

InChI=1/C15H13N3O4/c19-17(20)14-8-7-12(10-15(14)18(21)22)16-9-3-5-11-4-1-2-6-13(11)16/h1-2,4,6-8,10H,3,5,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6362 kcal/mol

Physical Properties
Molecular Weight: 299.286 g/mol	logS: -5.10225	SlogP: 3.58727	Reactive groups: 0

Topological Properties
Globularity: 0.152543	Sterimol/B1: 2.62214	Sterimol/B2: 3.44737	Sterimol/B3: 5.1804
Sterimol/B4: 7.13279	Sterimol/L: 13.6149

Surface and Volume Properties
Accessible surface: 489.514	Positive charged surface: 240.321	Negative charged surface: 249.193	Volume: 260.125
Hydrophobic surface: 338.955	Hydrophilic surface: 150.559

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