MMsINC Database Search


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

MMsINC code: MMs02626787

Type: Neutral
Formula: C₁₅H₁₅N₅S

SMILES:

S=C(N)c1c2c(ncnc2N)n(c1)Cc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.402 kcal/mol

Physical Properties
Molecular Weight: 297.386 g/mol	logS: -5.28818	SlogP: 2.27082	Reactive groups: 0

Topological Properties
Globularity: 0.125559	Sterimol/B1: 2.39713	Sterimol/B2: 3.59375	Sterimol/B3: 4.72077
Sterimol/B4: 8.06876	Sterimol/L: 12.656

Surface and Volume Properties
Accessible surface: 511.319	Positive charged surface: 307.523	Negative charged surface: 199.491	Volume: 280
Hydrophobic surface: 259.909	Hydrophilic surface: 251.41

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.