MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02817957

Type: Neutral
Formula: C₁₆H₁₂N₆S

SMILES:

S(c1cc2c(ncnc2N)cc1)c1cc2c(ncnc2N)cc1

InChI:

InChI=1/C16H12N6S/c17-15-11-5-9(1-3-13(11)19-7-21-15)23-10-2-4-14-12(6-10)16(18)22-8-20-14/h1-8H,(H2,17,19,21)(H2,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0689 kcal/mol

Physical Properties
Molecular Weight: 320.38 g/mol	logS: -5.7935	SlogP: 2.8886	Reactive groups: 0

Topological Properties
Globularity: 0.177956	Sterimol/B1: 2.7253	Sterimol/B2: 3.64209	Sterimol/B3: 6.09529
Sterimol/B4: 6.58803	Sterimol/L: 14.1973

Surface and Volume Properties
Accessible surface: 522.579	Positive charged surface: 325.987	Negative charged surface: 188.082	Volume: 284.375
Hydrophobic surface: 222.361	Hydrophilic surface: 300.218

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.