MMsINC Database Search


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MMsINC code: MMs02658867

Type: Neutral
Formula: C₁₃H₁₁N₅S

SMILES:

S(C)c1nc(N)c2ncc(nc2n1)-c1ccccc1

InChI:

InChI=1/C13H11N5S/c1-19-13-17-11(14)10-12(18-13)16-9(7-15-10)8-5-3-2-4-6-8/h2-7H,1H3,(H2,14,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.516 kcal/mol

Physical Properties
Molecular Weight: 269.332 g/mol	logS: -4.87446	SlogP: 2.3909	Reactive groups: 0

Topological Properties
Globularity: 0.00341296	Sterimol/B1: 2.37439	Sterimol/B2: 2.376	Sterimol/B3: 3.14703
Sterimol/B4: 5.97218	Sterimol/L: 16.1577

Surface and Volume Properties
Accessible surface: 486.749	Positive charged surface: 282.6	Negative charged surface: 198.467	Volume: 247.5
Hydrophobic surface: 295.356	Hydrophilic surface: 191.393

Pharmacophoric Properties
Hydrogen bond donors: 1	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.