MMsINC Database Search


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

MMsINC code: MMs02024369

Type: Neutral
Formula: C₁₉H₁₇N₅OS

SMILES:

S(C(C)c1ccccc1)c1ncnc2n(nnc12)-c1ccc(OC)cc1

InChI:

InChI=1/C19H17N5OS/c1-13(14-6-4-3-5-7-14)26-19-17-18(20-12-21-19)24(23-22-17)15-8-10-16(25-2)11-9-15/h3-13H,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.361 kcal/mol

Physical Properties
Molecular Weight: 363.445 g/mol	logS: -6.02004	SlogP: 4.1679	Reactive groups: 0

Topological Properties
Globularity: 0.0279498	Sterimol/B1: 2.02665	Sterimol/B2: 3.413	Sterimol/B3: 5.10351
Sterimol/B4: 5.16506	Sterimol/L: 21.1388

Surface and Volume Properties
Accessible surface: 622.155	Positive charged surface: 367.9	Negative charged surface: 254.255	Volume: 335.5
Hydrophobic surface: 468.972	Hydrophilic surface: 153.183

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.