MMsINC Database Search


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MMsINC code: MMs02354356

Type: Neutral
Formula: C₈H₁₀N₄OS

SMILES:

S=C(N\N=C\c1ncccc1OC)N

InChI:

InChI=1/C8H10N4OS/c1-13-7-3-2-4-10-6(7)5-11-12-8(9)14/h2-5H,1H3,(H3,9,12,14)/b11-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2613 kcal/mol

Physical Properties
Molecular Weight: 210.261 g/mol	logS: -1.51612	SlogP: 0.2573	Reactive groups: 0

Topological Properties
Globularity: 0.00672946	Sterimol/B1: 2.37224	Sterimol/B2: 2.37813	Sterimol/B3: 2.5742
Sterimol/B4: 6.99126	Sterimol/L: 13.2463

Surface and Volume Properties
Accessible surface: 429.914	Positive charged surface: 289.062	Negative charged surface: 140.852	Volume: 191.125
Hydrophobic surface: 219.133	Hydrophilic surface: 210.781

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.