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NCID-ZINC01602862

MMsINC code: MMs02255618

Type: Tautomer
Formula: C₆H₆N₄S

SMILES:

S(C)c1nc2[nH]cnc2cn1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5598 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 166.208 g/mol	logS: -3.09508	SlogP: 1.0748	Reactive groups: 0

Topological Properties
Globularity: 0.0125604	Sterimol/B1: 2.37217	Sterimol/B2: 2.37781	Sterimol/B3: 3.551
Sterimol/B4: 4.15962	Sterimol/L: 12.1253

Surface and Volume Properties
Accessible surface: 337.218	Positive charged surface: 229.985	Negative charged surface: 107.233	Volume: 145.625
Hydrophobic surface: 205.956	Hydrophilic surface: 131.262

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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:

MMs02255617
NCID-ZINC01602862