MMsINC Database Search


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

MMsINC code: MMs00724223

Type: Neutral
Formula: C₁₂H₁₄FN₃S

SMILES:

S=C1NN=C(N1CCCC)c1ccc(F)cc1

InChI:

InChI=1/C12H14FN3S/c1-2-3-8-16-11(14-15-12(16)17)9-4-6-10(13)7-5-9/h4-7H,2-3,8H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7609 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -4.40165	SlogP: 2.4775	Reactive groups: 0

Topological Properties
Globularity: 0.0696921	Sterimol/B1: 2.29503	Sterimol/B2: 3.15477	Sterimol/B3: 3.82874
Sterimol/B4: 7.75749	Sterimol/L: 12.302

Surface and Volume Properties
Accessible surface: 458.755	Positive charged surface: 242.067	Negative charged surface: 216.688	Volume: 236.125
Hydrophobic surface: 298.559	Hydrophilic surface: 160.196

Pharmacophoric Properties
Hydrogen bond donors: 1	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.