MMsINC Database Search


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

MMsINC code: MMs00072973

Type: Neutral
Formula: C₁₄H₁₂N₄S

SMILES:

s1cc(nc1Nc1nccc(c1)C)-c1cccnc1

InChI:

InChI=1/C14H12N4S/c1-10-4-6-16-13(7-10)18-14-17-12(9-19-14)11-3-2-5-15-8-11/h2-9H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4854 kcal/mol

Physical Properties
Molecular Weight: 268.344 g/mol	logS: -3.14065	SlogP: 3.65212	Reactive groups: 0

Topological Properties
Globularity: 0.00317784	Sterimol/B1: 2.38629	Sterimol/B2: 2.52844	Sterimol/B3: 2.87098
Sterimol/B4: 5.51221	Sterimol/L: 17.1524

Surface and Volume Properties
Accessible surface: 492.631	Positive charged surface: 319.715	Negative charged surface: 172.916	Volume: 250.75
Hydrophobic surface: 423.84	Hydrophilic surface: 68.791

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.