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MMsINC code: MMs01645094

Type: Neutral
Formula: C₁₉H₂₁N₆S+

SMILES:

s1c2nc(nc(NCCCn3cc[nH+]c3)c2c(C)c1C)-c1cccnc1

InChI:

InChI=1/C19H20N6S/c1-13-14(2)26-19-16(13)18(22-7-4-9-25-10-8-21-12-25)23-17(24-19)15-5-3-6-20-11-15/h3,5-6,8,10-12H,4,7,9H2,1-2H3,(H,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1145 kcal/mol

Physical Properties
Molecular Weight: 365.485 g/mol	logS: -5.03172	SlogP: 3.75434	Reactive groups: 0

Topological Properties
Globularity: 0.0306945	Sterimol/B1: 3.45173	Sterimol/B2: 3.56146	Sterimol/B3: 3.67898
Sterimol/B4: 10.9061	Sterimol/L: 17.4517

Surface and Volume Properties
Accessible surface: 660.978	Positive charged surface: 488.045	Negative charged surface: 161.297	Volume: 354.875
Hydrophobic surface: 491.67	Hydrophilic surface: 169.308

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01645095
ENAMINE-ZINC05903316