MMsINC Database Search


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

MMsINC code: MMs02354358

Type: Neutral
Formula: C₁₃H₁₂N₄OS

SMILES:

S=C(Nc1ccccc1)N\N=C\c1ncc(O)cc1

InChI:

InChI=1/C13H12N4OS/c18-12-7-6-11(14-9-12)8-15-17-13(19)16-10-4-2-1-3-5-10/h1-9,18H,(H2,16,17,19)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.962 kcal/mol

Physical Properties
Molecular Weight: 272.332 g/mol	logS: -3.00323	SlogP: 2.1077	Reactive groups: 0

Topological Properties
Globularity: 0.0191961	Sterimol/B1: 2.7164	Sterimol/B2: 3.13448	Sterimol/B3: 3.16582
Sterimol/B4: 6.03536	Sterimol/L: 16.2383

Surface and Volume Properties
Accessible surface: 510.736	Positive charged surface: 300.911	Negative charged surface: 209.825	Volume: 250.875
Hydrophobic surface: 321.327	Hydrophilic surface: 189.409

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02354359
NCID-ZINC01731505