MMsINC Database Search


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

MMsINC code: MMs00609416

Type: Neutral
Formula: C₁₂H₁₀FN₃S

SMILES:

S=C(Nc1ccc(F)cc1)Nc1ncccc1

InChI:

InChI=1/C12H10FN3S/c13-9-4-6-10(7-5-9)15-12(17)16-11-3-1-2-8-14-11/h1-8H,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4694 kcal/mol

Physical Properties
Molecular Weight: 247.297 g/mol	logS: -3.81679	SlogP: 3.0296	Reactive groups: 0

Topological Properties
Globularity: 0.026481	Sterimol/B1: 2.74778	Sterimol/B2: 2.82109	Sterimol/B3: 3.24124
Sterimol/B4: 4.4585	Sterimol/L: 14.7113

Surface and Volume Properties
Accessible surface: 445.245	Positive charged surface: 250.396	Negative charged surface: 194.849	Volume: 218.5
Hydrophobic surface: 350.81	Hydrophilic surface: 94.435

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.