MMsINC Database Search


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MMsINC code: MMs00358437

Type: Neutral
Formula: C₁₇H₁₈N₄O₄

SMILES:

O=[N+]([O-])c1ccccc1CN1CCN(CC1)c1ccc([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.281 kcal/mol

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

Topological Properties
Globularity: 0.100367	Sterimol/B1: 2.42074	Sterimol/B2: 4.01463	Sterimol/B3: 4.13507
Sterimol/B4: 6.09308	Sterimol/L: 16.701

Surface and Volume Properties
Accessible surface: 563.596	Positive charged surface: 299.486	Negative charged surface: 264.11	Volume: 309.25
Hydrophobic surface: 403.841	Hydrophilic surface: 159.755

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

MMs00358438
ASINEX-ZINC04663752