MMsINC Database Search


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MMsINC code: MMs03263322

Type: Neutral
Formula: C₁₇H₂₂N₆+2

SMILES:

[n+]1(C)c(cc(nc1N)Nc1cc2c([n+](C)c(cc2N)C)cc1)C

InChI:

InChI=1/C17H20N6/c1-10-7-14(18)13-9-12(5-6-15(13)22(10)3)20-16-8-11(2)23(4)17(19)21-16/h5-9,18H,1-4H3,(H2,19,20,21)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.455 kcal/mol

Physical Properties
Molecular Weight: 310.405 g/mol	logS: -3.21738	SlogP: 2.12704	Reactive groups: 0

Topological Properties
Globularity: 0.0294591	Sterimol/B1: 2.93223	Sterimol/B2: 3.34715	Sterimol/B3: 3.37332
Sterimol/B4: 6.03176	Sterimol/L: 16.5232

Surface and Volume Properties
Accessible surface: 556.634	Positive charged surface: 417.781	Negative charged surface: 133.772	Volume: 307
Hydrophobic surface: 353.355	Hydrophilic surface: 203.279

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 5
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.