MMsINC Database Search


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

MMsINC code: MMs03842958

Type: Neutral
Formula: C₅H₇N₅S

SMILES:

S=C(N\N=C\c1[nH]ncc1)N

InChI:

InChI=1/C5H7N5S/c6-5(11)10-8-3-4-1-2-7-9-4/h1-3H,(H,7,9)(H3,6,10,11)/b8-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.6674 kcal/mol

Physical Properties
Molecular Weight: 169.212 g/mol	logS: -1.15992	SlogP: -0.4232	Reactive groups: 0

Topological Properties
Globularity: 1.21602e-07	Sterimol/B1: 2.3324	Sterimol/B2: 2.3336	Sterimol/B3: 2.72515
Sterimol/B4: 4.12409	Sterimol/L: 13.3489

Surface and Volume Properties
Accessible surface: 359.274	Positive charged surface: 208.597	Negative charged surface: 150.677	Volume: 148.25
Hydrophobic surface: 109.881	Hydrophilic surface: 249.393

Pharmacophoric Properties
Hydrogen bond donors: 4	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.