MMsINC Database Search


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MMsINC code: MMs00364194

Type: Neutral
Formula: C₁₇H₂₂N₈

SMILES:

n1c(nc(nc1N1CCCC1)N\N=C\c1ccncc1)N1CCCC1

InChI:

InChI=1/C17H22N8/c1-2-10-24(9-1)16-20-15(21-17(22-16)25-11-3-4-12-25)23-19-13-14-5-7-18-8-6-14/h5-8,13H,1-4,9-12H2,(H,20,21,22,23)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7865 kcal/mol

Physical Properties
Molecular Weight: 338.419 g/mol	logS: -3.57889	SlogP: 1.913	Reactive groups: 0

Topological Properties
Globularity: 0.0371058	Sterimol/B1: 2.50951	Sterimol/B2: 3.22364	Sterimol/B3: 3.39697
Sterimol/B4: 9.69621	Sterimol/L: 17.0577

Surface and Volume Properties
Accessible surface: 618.426	Positive charged surface: 502.719	Negative charged surface: 115.707	Volume: 327
Hydrophobic surface: 485.181	Hydrophilic surface: 133.245

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