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MMsINC code: MMs01748629

Type: Neutral
Formula: C₁₆H₁₆N₇S+

SMILES:

S(Cc1[nH+]c2c([nH]1)cccc2)c1nnc(n1CC)-c1nccnc1

InChI:

InChI=1/C16H15N7S/c1-2-23-15(13-9-17-7-8-18-13)21-22-16(23)24-10-14-19-11-5-3-4-6-12(11)20-14/h3-9H,2,10H2,1H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6513 kcal/mol

Physical Properties
Molecular Weight: 338.419 g/mol	logS: -3.96095	SlogP: 2.8755	Reactive groups: 0

Topological Properties
Globularity: 0.0394233	Sterimol/B1: 2.43078	Sterimol/B2: 3.63801	Sterimol/B3: 3.86445
Sterimol/B4: 6.71581	Sterimol/L: 19.71

Surface and Volume Properties
Accessible surface: 592.059	Positive charged surface: 413.986	Negative charged surface: 178.073	Volume: 314.875
Hydrophobic surface: 405.891	Hydrophilic surface: 186.168

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01748630
IBS-ZINC00533493