MMsINC Database Search


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

MMsINC code: MMs00662993

Type: Tautomer
Formula: C₁₅H₁₄N₄S

SMILES:

S=C(Nc1ccccc1)Nc1nc2c(n1C)cccc2

InChI:

InChI=1/C15H14N4S/c1-19-13-10-6-5-9-12(13)17-14(19)18-15(20)16-11-7-3-2-4-8-11/h2-10H,1H3,(H2,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.092 kcal/mol

Physical Properties
Molecular Weight: 282.371 g/mol	logS: -5.38414	SlogP: 3.7414	Reactive groups: 0

Topological Properties
Globularity: 0.0213721	Sterimol/B1: 1.969	Sterimol/B2: 2.65428	Sterimol/B3: 3.1175
Sterimol/B4: 7.25783	Sterimol/L: 16.3159

Surface and Volume Properties
Accessible surface: 511.493	Positive charged surface: 309.424	Negative charged surface: 202.069	Volume: 268
Hydrophobic surface: 409.259	Hydrophilic surface: 102.234

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00662992
CHEMBRIDGE-ZINC01114868