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MMsINC code: MMs02301301

Type: Tautomer
Formula: C₆H₈N₅S+

SMILES:

S=C1N=C(NC)c2[nH]c[nH+]c2N1

InChI:

InChI=1/C6H7N5S/c1-7-4-3-5(9-2-8-3)11-6(12)10-4/h2H,1H3,(H3,7,8,9,10,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.55833 kcal/mol

Physical Properties
Molecular Weight: 182.231 g/mol	logS: -2.31164	SlogP: -0.4948	Reactive groups: 0

Topological Properties
Globularity: 0.0153579	Sterimol/B1: 2.37628	Sterimol/B2: 2.37652	Sterimol/B3: 3.64935
Sterimol/B4: 6.63389	Sterimol/L: 10.3275

Surface and Volume Properties
Accessible surface: 360.733	Positive charged surface: 268.295	Negative charged surface: 92.4376	Volume: 158.875
Hydrophobic surface: 111.181	Hydrophilic surface: 249.552

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

search links for this molecule:

Parent related molecule:

MMs02301300
NCID-ZINC01665132