MMsINC Database Search


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

MMsINC code: MMs00087577

Type: Neutral
Formula: C₈H₁₁N₅S

SMILES:

S(C(C)C)c1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C8H11N5S/c1-4(2)14-8-12-5-6(9)10-3-11-7(5)13-8/h3-4H,1-2H3,(H3,9,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1471 kcal/mol

Physical Properties
Molecular Weight: 209.277 g/mol	logS: -3.78164	SlogP: 1.4356	Reactive groups: 0

Topological Properties
Globularity: 0.0484684	Sterimol/B1: 2.37093	Sterimol/B2: 3.78403	Sterimol/B3: 4.15554
Sterimol/B4: 4.49846	Sterimol/L: 12.8742

Surface and Volume Properties
Accessible surface: 398.245	Positive charged surface: 282.552	Negative charged surface: 115.693	Volume: 188.625
Hydrophobic surface: 145.984	Hydrophilic surface: 252.261

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.