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MMsINC code: MMs02256183

Type: Neutral
Formula: C₆H₈N₅S+

SMILES:

S=C1NC(=Nc2[nH+]c[nH]c12)NC

InChI:

InChI=1/C6H7N5S/c1-7-6-10-4-3(5(12)11-6)8-2-9-4/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)=-22.2194 kcal/mol

Physical Properties
Molecular Weight: 182.231 g/mol	logS: -2.32996	SlogP: -0.6856	Reactive groups: 0

Topological Properties
Globularity: 0.0124535	Sterimol/B1: 2.37649	Sterimol/B2: 2.3765	Sterimol/B3: 3.09771
Sterimol/B4: 6.46615	Sterimol/L: 11.3487

Surface and Volume Properties
Accessible surface: 359.468	Positive charged surface: 271.634	Negative charged surface: 87.8342	Volume: 157.5
Hydrophobic surface: 110.987	Hydrophilic surface: 248.481

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02256184
NCID-ZINC01603520