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MMsINC code: MMs02306622

Type: Tautomer
Formula: C₈H₉N₅S

SMILES:

S(CC=C)c1nc(nc2[nH]cnc12)N

InChI:

InChI=1/C8H9N5S/c1-2-3-14-7-5-6(11-4-10-5)12-8(9)13-7/h2,4H,1,3H2,(H3,9,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.03599 kcal/mol

Physical Properties
Molecular Weight: 207.261 g/mol	logS: -3.62345	SlogP: 1.2132	Reactive groups: 0

Topological Properties
Globularity: 0.0305266	Sterimol/B1: 2.35931	Sterimol/B2: 3.32695	Sterimol/B3: 4.0059
Sterimol/B4: 5.61778	Sterimol/L: 13.1225

Surface and Volume Properties
Accessible surface: 407.761	Positive charged surface: 281.557	Negative charged surface: 126.204	Volume: 183.375
Hydrophobic surface: 161.36	Hydrophilic surface: 246.401

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs02306621
NCID-ZINC01670624