MMsINC Database Search


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

MMsINC code: MMs03190642

Type: Neutral
Formula: C₁₄H₁₁N₅S

SMILES:

s1cc(nc1N\N=C\c1cccnc1)-c1ccncc1

InChI:

InChI=1/C14H11N5S/c1-2-11(8-16-5-1)9-17-19-14-18-13(10-20-14)12-3-6-15-7-4-12/h1-10H,(H,18,19)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5485 kcal/mol

Physical Properties
Molecular Weight: 281.343 g/mol	logS: -2.35718	SlogP: 3.0461	Reactive groups: 0

Topological Properties
Globularity: 2.29846e-07	Sterimol/B1: 2.17824	Sterimol/B2: 2.19176	Sterimol/B3: 3.70306
Sterimol/B4: 4.49114	Sterimol/L: 17.8805

Surface and Volume Properties
Accessible surface: 516.898	Positive charged surface: 342.318	Negative charged surface: 174.58	Volume: 264
Hydrophobic surface: 417.555	Hydrophilic surface: 99.343

Pharmacophoric Properties
Hydrogen bond donors: 1	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.