MMsINC Database Search


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MMsINC code: MMs00295328

Type: Neutral
Formula: C₁₆H₁₃N₅OS

SMILES:

s1cc(nc1Nc1ccc(O)cc1)-c1n2C=CC=Nc2nc1C

InChI:

InChI=1/C16H13N5OS/c1-10-14(21-8-2-7-17-15(21)18-10)13-9-23-16(20-13)19-11-3-5-12(22)6-4-11/h2-9,22H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4631 kcal/mol

Physical Properties
Molecular Weight: 323.38 g/mol	logS: -4.47021	SlogP: 3.95082	Reactive groups: 0

Topological Properties
Globularity: 0.0345563	Sterimol/B1: 2.19164	Sterimol/B2: 2.62079	Sterimol/B3: 4.05285
Sterimol/B4: 7.60432	Sterimol/L: 17.7168

Surface and Volume Properties
Accessible surface: 540.826	Positive charged surface: 312.958	Negative charged surface: 227.868	Volume: 288.25
Hydrophobic surface: 370.934	Hydrophilic surface: 169.892

Pharmacophoric Properties
Hydrogen bond donors: 2	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.