MMsINC Database Search


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MMsINC code: MMs03260671

Type: Neutral
Formula: C₁₂H₁₄N₄S

SMILES:

S\C(=N/N=C(/Cc1c2c([nH]c1)cccc2)\C)\N

InChI:

InChI=1/C12H14N4S/c1-8(15-16-12(13)17)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,14H,6H2,1H3,(H3,13,16,17)/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3891 kcal/mol

Physical Properties
Molecular Weight: 246.338 g/mol	logS: -3.67296	SlogP: 2.33077	Reactive groups: 0

Topological Properties
Globularity: 0.060069	Sterimol/B1: 2.41372	Sterimol/B2: 2.93421	Sterimol/B3: 3.99636
Sterimol/B4: 6.69748	Sterimol/L: 14.887

Surface and Volume Properties
Accessible surface: 482.455	Positive charged surface: 285.04	Negative charged surface: 194.145	Volume: 237.375
Hydrophobic surface: 290.573	Hydrophilic surface: 191.882

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.