MMsINC Database Search


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

MMsINC code: MMs00021230

Type: Neutral
Formula: C₆H₇N₃S

SMILES:

S=C(Nc1ncccc1)N

InChI:

InChI=1/C6H7N3S/c7-6(10)9-5-3-1-2-4-8-5/h1-4H,(H3,7,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5136 kcal/mol

Physical Properties
Molecular Weight: 153.209 g/mol	logS: -1.62237	SlogP: 0.7371	Reactive groups: 0

Topological Properties
Globularity: 0.000600829	Sterimol/B1: 2.27038	Sterimol/B2: 2.39562	Sterimol/B3: 2.8743
Sterimol/B4: 5.26089	Sterimol/L: 10.728

Surface and Volume Properties
Accessible surface: 323.121	Positive charged surface: 196.238	Negative charged surface: 126.883	Volume: 139.5
Hydrophobic surface: 163.471	Hydrophilic surface: 159.65

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.