MMsINC Database Search


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

MMsINC code: MMs03077152

Type: Neutral
Formula: C₁₅H₁₅N₅S

SMILES:

S(Cc1cnc2nc(nc(N)c2c1C)N)c1ccccc1

InChI:

InChI=1/C15H15N5S/c1-9-10(8-21-11-5-3-2-4-6-11)7-18-14-12(9)13(16)19-15(17)20-14/h2-7H,8H2,1H3,(H4,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2465 kcal/mol

Physical Properties
Molecular Weight: 297.386 g/mol	logS: -5.73132	SlogP: 3.05632	Reactive groups: 0

Topological Properties
Globularity: 0.0544827	Sterimol/B1: 2.64075	Sterimol/B2: 3.2716	Sterimol/B3: 4.43205
Sterimol/B4: 6.09545	Sterimol/L: 17.2646

Surface and Volume Properties
Accessible surface: 518.55	Positive charged surface: 322.693	Negative charged surface: 189.605	Volume: 274.625
Hydrophobic surface: 294.072	Hydrophilic surface: 224.478

Pharmacophoric Properties
Hydrogen bond donors: 2	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.