MMsINC Database Search


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MMsINC code: MMs02414922

Type: Neutral
Formula: C₁₆H₁₆N₄O₂+2

SMILES:

[O-][n+]1c(c[n+]([O-])cc1C[n+]1ccccc1)C[n+]1ccccc1

InChI:

InChI=1/C16H16N4O2/c21-19-13-15(11-17-7-3-1-4-8-17)20(22)16(14-19)12-18-9-5-2-6-10-18/h1-10,13-14H,11-12H2/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9332 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -0.59978	SlogP: 0.1578	Reactive groups: 0

Topological Properties
Globularity: 0.0895995	Sterimol/B1: 3.03609	Sterimol/B2: 3.30606	Sterimol/B3: 4.71724
Sterimol/B4: 6.43014	Sterimol/L: 15.6327

Surface and Volume Properties
Accessible surface: 522.821	Positive charged surface: 318.633	Negative charged surface: 204.188	Volume: 282.75
Hydrophobic surface: 401.997	Hydrophilic surface: 120.824

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.