MMsINC Database Search


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MMsINC code: MMs02472763

Type: Neutral
Formula: C₁₆H₁₀N₆+2

SMILES:

[N+](#N)c1c2c(cccc2)c(N=Nc2ccc([N+]#N)cc2)cc1

InChI:

InChI=1/C16H10N6/c17-19-11-5-7-12(8-6-11)21-22-16-10-9-15(20-18)13-3-1-2-4-14(13)16/h1-10H/q+2/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.275 kcal/mol

Physical Properties
Molecular Weight: 286.298 g/mol	logS: -5.2368	SlogP: 6.22436	Reactive groups: 0

Topological Properties
Globularity: 3.17766e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.1047	Sterimol/B3: 2.54971
Sterimol/B4: 7.58605	Sterimol/L: 17.2136

Surface and Volume Properties
Accessible surface: 525.625	Positive charged surface: 209.889	Negative charged surface: 304.664	Volume: 265.875
Hydrophobic surface: 396.989	Hydrophilic surface: 128.636

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.