MMsINC Database Search


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MMsINC code: MMs00562769

Type: Neutral
Formula: C₁₇H₁₅N₄O₄+

SMILES:

O=[N+]([O-])c1ccc(cc1)Cn1cc[n+](c1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H15N4O4/c22-20(23)16-5-1-14(2-6-16)11-18-9-10-19(13-18)12-15-3-7-17(8-4-15)21(24)25/h1-10,13H,11-12H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.368 kcal/mol

Physical Properties
Molecular Weight: 339.331 g/mol	logS: -4.86899	SlogP: 3.2214	Reactive groups: 0

Topological Properties
Globularity: 0.0671565	Sterimol/B1: 2.57603	Sterimol/B2: 3.57397	Sterimol/B3: 4.41351
Sterimol/B4: 5.47995	Sterimol/L: 18.8633

Surface and Volume Properties
Accessible surface: 575.826	Positive charged surface: 302.87	Negative charged surface: 272.956	Volume: 305.125
Hydrophobic surface: 351.49	Hydrophilic surface: 224.336

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.