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MMsINC code: MMs02328805

Type: Tautomer
Formula: C₇H₁₀N₅S+

SMILES:

S=C1N=CNc2n(cnc12)CC[NH3+]

InChI:

InChI=1/C7H9N5S/c8-1-2-12-4-11-5-6(12)9-3-10-7(5)13/h3-4H,1-2,8H2,(H,9,10,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4677 kcal/mol

Physical Properties
Molecular Weight: 196.258 g/mol	logS: -1.97039	SlogP: -0.4793	Reactive groups: 0

Topological Properties
Globularity: 0.0689286	Sterimol/B1: 2.57899	Sterimol/B2: 2.76413	Sterimol/B3: 3.10527
Sterimol/B4: 6.10232	Sterimol/L: 12.4348

Surface and Volume Properties
Accessible surface: 383.029	Positive charged surface: 269.207	Negative charged surface: 113.822	Volume: 175.375
Hydrophobic surface: 139.316	Hydrophilic surface: 243.713

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02328804
NCID-ZINC01698527