MMsINC Database Search


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MMsINC code: MMs02599502

Type: Neutral
Formula: C₁₂H₁₄N₄S

SMILES:

S\C(=N\N=C/c1c2c([nH]c1)cccc2)\NCC

InChI:

InChI=1/C12H14N4S/c1-2-13-12(17)16-15-8-9-7-14-11-6-4-3-5-10(9)11/h3-8,14H,2H2,1H3,(H2,13,16,17)/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3201 kcal/mol

Physical Properties
Molecular Weight: 246.338 g/mol	logS: -3.52655	SlogP: 2.3971	Reactive groups: 0

Topological Properties
Globularity: 0.00970463	Sterimol/B1: 2.37317	Sterimol/B2: 2.64848	Sterimol/B3: 2.83938
Sterimol/B4: 6.17532	Sterimol/L: 15.8604

Surface and Volume Properties
Accessible surface: 488.07	Positive charged surface: 288.206	Negative charged surface: 193.38	Volume: 237.25
Hydrophobic surface: 303.681	Hydrophilic surface: 184.389

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.