MMsINC Database Search


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

MMsINC code: MMs02545162

Type: Neutral
Formula: C₁₁H₉N₃S

SMILES:

S=C=Nc1cn(nc1)Cc1ccccc1

InChI:

InChI=1/C11H9N3S/c15-9-12-11-6-13-14(8-11)7-10-4-2-1-3-5-10/h1-6,8H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2869 kcal/mol

Physical Properties
Molecular Weight: 215.28 g/mol	logS: -2.66642	SlogP: 2.9321	Reactive groups: 1

Topological Properties
Globularity: 0.140197	Sterimol/B1: 2.84735	Sterimol/B2: 3.25549	Sterimol/B3: 4.36606
Sterimol/B4: 4.66108	Sterimol/L: 14.1868

Surface and Volume Properties
Accessible surface: 434.384	Positive charged surface: 230.667	Negative charged surface: 203.716	Volume: 206.25
Hydrophobic surface: 280.954	Hydrophilic surface: 153.43

Pharmacophoric Properties
Hydrogen bond donors: 0	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.