MMsINC Database Search


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MMsINC code: MMs03215979

Type: Neutral
Formula: C₁₃H₁₄N₄S

SMILES:

S(C)c1nc2c(n1C)cc(c1nc(cnc12)C)C

InChI:

InChI=1/C13H14N4S/c1-7-5-9-11(16-13(18-4)17(9)3)12-10(7)15-8(2)6-14-12/h5-6H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9134 kcal/mol

Physical Properties
Molecular Weight: 258.349 g/mol	logS: -3.09479	SlogP: 3.21444	Reactive groups: 0

Topological Properties
Globularity: 0.0190482	Sterimol/B1: 2.34327	Sterimol/B2: 2.51204	Sterimol/B3: 2.52479
Sterimol/B4: 7.5388	Sterimol/L: 13.6037

Surface and Volume Properties
Accessible surface: 488.136	Positive charged surface: 333.451	Negative charged surface: 154.685	Volume: 248.625
Hydrophobic surface: 396.531	Hydrophilic surface: 91.605

Pharmacophoric Properties
Hydrogen bond donors: 0	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.