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NCID-ZINC01691258

MMsINC code: MMs02323395

Type: Tautomer
Formula: C₆H₇N₄S+

SMILES:

S=C1N=CN(c2[nH+]c[nH]c12)C

InChI:

InChI=1/C6H6N4S/c1-10-3-9-6(11)4-5(10)8-2-7-4/h2-3H,1H3,(H,7,8)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5731 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 167.216 g/mol	logS: -2.27903	SlogP: -0.0176	Reactive groups: 0

Topological Properties
Globularity: 0.0224069	Sterimol/B1: 2.33668	Sterimol/B2: 2.46587	Sterimol/B3: 3.23225
Sterimol/B4: 6.05062	Sterimol/L: 9.43812

Surface and Volume Properties
Accessible surface: 332.504	Positive charged surface: 241.333	Negative charged surface: 91.171	Volume: 147.125
Hydrophobic surface: 114.489	Hydrophilic surface: 218.015

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02323394
NCID-ZINC01691258