MMsINC Database Search


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MMsINC code: MMs02207598

Type: Neutral
Formula: C₁₇H₂₂N₈

SMILES:

n1c(nc(nc1N1CCCC1)N\N=C\c1cccnc1)N1CCCC1

InChI:

InChI=1/C17H22N8/c1-2-9-24(8-1)16-20-15(21-17(22-16)25-10-3-4-11-25)23-19-13-14-6-5-7-18-12-14/h5-7,12-13H,1-4,8-11H2,(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)=98.3313 kcal/mol

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

Topological Properties
Globularity: 0.0356001	Sterimol/B1: 2.97003	Sterimol/B2: 3.19223	Sterimol/B3: 3.44964
Sterimol/B4: 9.1009	Sterimol/L: 17.4686

Surface and Volume Properties
Accessible surface: 621.841	Positive charged surface: 500.555	Negative charged surface: 121.286	Volume: 328.75
Hydrophobic surface: 486.983	Hydrophilic surface: 134.858

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.