MMsINC Database Search


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

MMsINC code: MMs00107304

Type: Neutral
Formula: C₁₄H₁₂N₄S

SMILES:

s1cc(nc1Nc1ccc(N)cc1)-c1ncccc1

InChI:

InChI=1/C14H12N4S/c15-10-4-6-11(7-5-10)17-14-18-13(9-19-14)12-3-1-2-8-16-12/h1-9H,15H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0599 kcal/mol

Physical Properties
Molecular Weight: 268.344 g/mol	logS: -3.30329	SlogP: 3.5309	Reactive groups: 0

Topological Properties
Globularity: 0.0123471	Sterimol/B1: 2.36393	Sterimol/B2: 2.77668	Sterimol/B3: 3.06017
Sterimol/B4: 5.18232	Sterimol/L: 17.1625

Surface and Volume Properties
Accessible surface: 504.039	Positive charged surface: 305.569	Negative charged surface: 198.471	Volume: 249.875
Hydrophobic surface: 384.789	Hydrophilic surface: 119.25

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:

Ions/Tautomers related molecules: no related molecules available.