MMsINC Database Search


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

MMsINC code: MMs02228067

Type: Neutral
Formula: C₉H₁₂N₄S

SMILES:

S=C1N=CNc2n(cnc12)CCCC

InChI:

InChI=1/C9H12N4S/c1-2-3-4-13-6-12-7-8(13)10-5-11-9(7)14/h5-6H,2-4H2,1H3,(H,10,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4717 kcal/mol

Physical Properties
Molecular Weight: 208.289 g/mol	logS: -3.34762	SlogP: 2.0789	Reactive groups: 0

Topological Properties
Globularity: 0.0834165	Sterimol/B1: 2.73217	Sterimol/B2: 3.88454	Sterimol/B3: 3.98271
Sterimol/B4: 5.16135	Sterimol/L: 14.0396

Surface and Volume Properties
Accessible surface: 415.13	Positive charged surface: 269.121	Negative charged surface: 146.009	Volume: 196.875
Hydrophobic surface: 232.277	Hydrophilic surface: 182.853

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.