MMsINC Database Search


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

MMsINC code: MMs02310266

Type: Neutral
Formula: C₁₇H₁₇N₅OS

SMILES:

S=C(Nc1cc2n[nH]cc2cc1)N\N=C\c1ccccc1OCC

InChI:

InChI=1/C17H17N5OS/c1-2-23-16-6-4-3-5-13(16)11-19-22-17(24)20-14-8-7-12-10-18-21-15(12)9-14/h3-11H,2H2,1H3,(H,18,21)(H2,20,22,24)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.429 kcal/mol

Physical Properties
Molecular Weight: 339.423 g/mol	logS: -5.13071	SlogP: 3.2821	Reactive groups: 0

Topological Properties
Globularity: 0.0261555	Sterimol/B1: 2.55571	Sterimol/B2: 3.06617	Sterimol/B3: 3.19629
Sterimol/B4: 8.06387	Sterimol/L: 17.6933

Surface and Volume Properties
Accessible surface: 569.54	Positive charged surface: 327.854	Negative charged surface: 235.44	Volume: 319
Hydrophobic surface: 345.174	Hydrophilic surface: 224.366

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.