MMsINC Database Search


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

MMsINC code: MMs01873632

Type: Tautomer
Formula: C₈H₁₂N₈S

SMILES:

S(CCNc1[nH]c2ncnc(N)c2n1)C(N)=N

InChI:

InChI=1/C8H12N8S/c9-5-4-6(14-3-13-5)16-8(15-4)12-1-2-17-7(10)11/h3H,1-2H2,(H3,10,11)(H4,9,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.72258 kcal/mol

Physical Properties
Molecular Weight: 252.306 g/mol	logS: -3.42944	SlogP: -0.02633	Reactive groups: 0

Topological Properties
Globularity: 0.00612894	Sterimol/B1: 2.25196	Sterimol/B2: 2.37439	Sterimol/B3: 2.37622
Sterimol/B4: 5.58796	Sterimol/L: 16.1304

Surface and Volume Properties
Accessible surface: 472.031	Positive charged surface: 349.718	Negative charged surface: 122.313	Volume: 219.75
Hydrophobic surface: 98.6414	Hydrophilic surface: 373.3896

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 5	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:

Parent related molecule:

MMs01873631
IBS-ZINC03999163