MMsINC Database Search


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MMsINC code: MMs00315626

Type: Neutral
Formula: C₁₇H₁₈N₄O₄

SMILES:

O=[N+]([O-])c1cc(ccc1)CN1CCN(CC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H18N4O4/c22-20(23)16-6-4-15(5-7-16)19-10-8-18(9-11-19)13-14-2-1-3-17(12-14)21(24)25/h1-7,12H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.48 kcal/mol

Physical Properties
Molecular Weight: 342.355 g/mol	logS: -4.70738	SlogP: 3.0916	Reactive groups: 0

Topological Properties
Globularity: 0.104124	Sterimol/B1: 2.46056	Sterimol/B2: 3.33297	Sterimol/B3: 5.27025
Sterimol/B4: 6.18618	Sterimol/L: 17.5114

Surface and Volume Properties
Accessible surface: 571.305	Positive charged surface: 295.683	Negative charged surface: 275.622	Volume: 307.625
Hydrophobic surface: 387.494	Hydrophilic surface: 183.811

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

MMs00315627
ASINEX-ZINC04181384