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ASINEX-ZINC01409348

MMsINC code: MMs00253562

Type: Tautomer
Formula: C₅H₅N₅S

SMILES:

S(C)c1nnnc2[nH]cnc12

InChI:

InChI=1/C5H5N5S/c1-11-5-3-4(7-2-6-3)8-10-9-5/h2H,1H3,(H,6,7,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2362 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 167.196 g/mol	logS: -2.15668	SlogP: 0.4698	Reactive groups: 0

Topological Properties
Globularity: 0.0149482	Sterimol/B1: 2.37463	Sterimol/B2: 2.37536	Sterimol/B3: 3.15225
Sterimol/B4: 4.43614	Sterimol/L: 10.7634

Surface and Volume Properties
Accessible surface: 323.098	Positive charged surface: 178.25	Negative charged surface: 115.008	Volume: 138.125
Hydrophobic surface: 187.566	Hydrophilic surface: 135.532

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs00253561
ASINEX-ZINC01409348