MMsINC Database Search


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MMsINC code: MMs03576627

Type: Neutral
Formula: C₈H₁₀N₄S

SMILES:

S(Cc1ncnc2[nH]cnc12)CC

InChI:

InChI=1/C8H10N4S/c1-2-13-3-6-7-8(11-4-9-6)12-5-10-7/h4-5H,2-3H2,1H3,(H,9,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8543 kcal/mol

Physical Properties
Molecular Weight: 194.262 g/mol	logS: -2.91751	SlogP: 1.8724	Reactive groups: 0

Topological Properties
Globularity: 0.0635514	Sterimol/B1: 2.16005	Sterimol/B2: 3.80059	Sterimol/B3: 4.24694
Sterimol/B4: 5.17758	Sterimol/L: 12.694

Surface and Volume Properties
Accessible surface: 400.692	Positive charged surface: 309.249	Negative charged surface: 91.4432	Volume: 179.75
Hydrophobic surface: 233.303	Hydrophilic surface: 167.389

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

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Ions/Tautomers related molecules: no related molecules available.