MMsINC Database Search


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

MMsINC code: MMs00140968

Type: Neutral
Formula: C₁₄H₁₂N₄S

SMILES:

s1cc(nc1Nc1nc(ccc1)C)-c1cccnc1

InChI:

InChI=1/C14H12N4S/c1-10-4-2-6-13(16-10)18-14-17-12(9-19-14)11-5-3-7-15-8-11/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)=58.8571 kcal/mol

Physical Properties
Molecular Weight: 268.344 g/mol	logS: -2.98012	SlogP: 3.65212	Reactive groups: 0

Topological Properties
Globularity: 0.00343344	Sterimol/B1: 2.03404	Sterimol/B2: 2.18814	Sterimol/B3: 2.51193
Sterimol/B4: 6.66549	Sterimol/L: 16.29

Surface and Volume Properties
Accessible surface: 492.352	Positive charged surface: 309.285	Negative charged surface: 183.066	Volume: 252
Hydrophobic surface: 422.907	Hydrophilic surface: 69.445

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.