MMsINC Database Search


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MMsINC code: MMs02312005

Type: Tautomer
Formula: C₆H₈N₆S

SMILES:

S(C)c1nc(nc2[nH]c(nc12)N)N

InChI:

InChI=1/C6H8N6S/c1-13-4-2-3(10-5(7)9-2)11-6(8)12-4/h1H3,(H5,7,8,9,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.0605 kcal/mol

Physical Properties
Molecular Weight: 196.238 g/mol	logS: -3.44984	SlogP: 0.2392	Reactive groups: 0

Topological Properties
Globularity: 0.0101903	Sterimol/B1: 2.37462	Sterimol/B2: 2.37577	Sterimol/B3: 2.52795
Sterimol/B4: 6.86185	Sterimol/L: 11.3512

Surface and Volume Properties
Accessible surface: 377.726	Positive charged surface: 262.219	Negative charged surface: 115.507	Volume: 164.75
Hydrophobic surface: 97.4361	Hydrophilic surface: 280.2899

Pharmacophoric Properties
Hydrogen bond donors: 5	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:

MMs02312004
NCID-ZINC01676897