MMsINC Database Search


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

MMsINC code: MMs02389391

Type: Tautomer
Formula: C₁₂H₁₁N₅S

SMILES:

S(C)c1ccc(Nc2ncnc3[nH]cnc23)cc1

InChI:

InChI=1/C12H11N5S/c1-18-9-4-2-8(3-5-9)17-12-10-11(14-6-13-10)15-7-16-12/h2-7H,1H3,(H2,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6891 kcal/mol

Physical Properties
Molecular Weight: 257.321 g/mol	logS: -4.42492	SlogP: 2.8184	Reactive groups: 0

Topological Properties
Globularity: 0.0201033	Sterimol/B1: 2.49326	Sterimol/B2: 3.09059	Sterimol/B3: 3.47216
Sterimol/B4: 4.86473	Sterimol/L: 15.8552

Surface and Volume Properties
Accessible surface: 470.225	Positive charged surface: 308.353	Negative charged surface: 161.872	Volume: 232.5
Hydrophobic surface: 300.51	Hydrophilic surface: 169.715

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

Parent related molecule:

MMs02389390
NCID-ZINC04522738