MMsINC Database Search


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MMsINC code: MMs02415391

Type: Neutral
Formula: C₁₆H₁₆N₄O₂+2

SMILES:

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

InChI:

InChI=1/C16H16N4O2/c21-19-14-16(12-18-9-5-2-6-10-18)20(22)13-15(19)11-17-7-3-1-4-8-17/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)=91.501 kcal/mol

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

Topological Properties
Globularity: 0.166125	Sterimol/B1: 2.48357	Sterimol/B2: 3.67062	Sterimol/B3: 4.07962
Sterimol/B4: 6.70409	Sterimol/L: 12.9335

Surface and Volume Properties
Accessible surface: 523.125	Positive charged surface: 326.045	Negative charged surface: 197.08	Volume: 283.25
Hydrophobic surface: 409.629	Hydrophilic surface: 113.496

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.