MMsINC Database Search


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MMsINC code: MMs02032725

Type: Neutral
Formula: C₁₆H₁₂N₆S

SMILES:

S(Cc1cccnc1)C1=Nn2c(nnc2-c2ncccc2)C=C1

InChI:

InChI=1/C16H12N6S/c1-2-9-18-13(5-1)16-20-19-14-6-7-15(21-22(14)16)23-11-12-4-3-8-17-10-12/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7996 kcal/mol

Physical Properties
Molecular Weight: 320.38 g/mol	logS: -3.82939	SlogP: 3.1233	Reactive groups: 0

Topological Properties
Globularity: 0.0444516	Sterimol/B1: 3.20375	Sterimol/B2: 3.4546	Sterimol/B3: 3.78252
Sterimol/B4: 9.23853	Sterimol/L: 15.3158

Surface and Volume Properties
Accessible surface: 551.455	Positive charged surface: 327.507	Negative charged surface: 223.948	Volume: 290.625
Hydrophobic surface: 436.444	Hydrophilic surface: 115.011

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.