MMsINC Database Search


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MMsINC code: MMs03215966

Type: Neutral
Formula: C₁₃H₁₄N₄S

SMILES:

S(C)c1nc2c(n1C)c(cc1ncc(nc12)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9709 kcal/mol

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

Topological Properties
Globularity: 0.0225399	Sterimol/B1: 2.37895	Sterimol/B2: 2.42844	Sterimol/B3: 2.51186
Sterimol/B4: 9.55235	Sterimol/L: 12.8687

Surface and Volume Properties
Accessible surface: 477.022	Positive charged surface: 315.595	Negative charged surface: 161.428	Volume: 246.125
Hydrophobic surface: 376.461	Hydrophilic surface: 100.561

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.