MMsINC Database Search


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MMsINC code: MMs02174630

Type: Neutral
Formula: C₈H₈N₄S

SMILES:

s1cc(nc1C)-c1nc(ncc1)N

InChI:

InChI=1/C8H8N4S/c1-5-11-7(4-13-5)6-2-3-10-8(9)12-6/h2-4H,1H3,(H2,9,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.79859 kcal/mol

Physical Properties
Molecular Weight: 192.246 g/mol	logS: -1.83626	SlogP: 1.49072	Reactive groups: 0

Topological Properties
Globularity: 0.00828101	Sterimol/B1: 2.19163	Sterimol/B2: 2.51195	Sterimol/B3: 4.19265
Sterimol/B4: 4.55281	Sterimol/L: 12.7329

Surface and Volume Properties
Accessible surface: 385.489	Positive charged surface: 243.017	Negative charged surface: 142.473	Volume: 169.5
Hydrophobic surface: 267.035	Hydrophilic surface: 118.454

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.