MMsINC Database Search


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MMsINC code: MMs02324061

Type: Tautomer
Formula: C₉H₁₀N₄S

SMILES:

S(CC(C)=C)c1ncnc2[nH]cnc12

InChI:

InChI=1/C9H10N4S/c1-6(2)3-14-9-7-8(11-4-10-7)12-5-13-9/h4-5H,1,3H2,2H3,(H,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0665 kcal/mol

Physical Properties
Molecular Weight: 206.273 g/mol	logS: -3.31778	SlogP: 2.0211	Reactive groups: 0

Topological Properties
Globularity: 0.0639445	Sterimol/B1: 2.38485	Sterimol/B2: 3.25343	Sterimol/B3: 4.50988
Sterimol/B4: 5.60033	Sterimol/L: 12.9806

Surface and Volume Properties
Accessible surface: 413.245	Positive charged surface: 289.159	Negative charged surface: 124.087	Volume: 192.625
Hydrophobic surface: 228.606	Hydrophilic surface: 184.639

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:

MMs02324060
NCID-ZINC01692282