MMsINC Database Search


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MMsINC code: MMs03260683

Type: Neutral
Formula: C₇H₁₀N₄S

SMILES:

S\C(=N/N=C(\C)/c1[nH]ccc1)\N

InChI:

InChI=1/C7H10N4S/c1-5(10-11-7(8)12)6-3-2-4-9-6/h2-4,9H,1H3,(H3,8,11,12)/b10-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1304 kcal/mol

Physical Properties
Molecular Weight: 182.251 g/mol	logS: -1.91773	SlogP: 0.9832	Reactive groups: 0

Topological Properties
Globularity: 0.0107909	Sterimol/B1: 2.1872	Sterimol/B2: 2.2133	Sterimol/B3: 2.51214
Sterimol/B4: 7.2875	Sterimol/L: 11.7983

Surface and Volume Properties
Accessible surface: 386.016	Positive charged surface: 213.168	Negative charged surface: 172.848	Volume: 172
Hydrophobic surface: 189.055	Hydrophilic surface: 196.961

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.