MMsINC Database Search


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

MMsINC code: MMs01748351

Type: Neutral
Formula: C₁₄H₁₂FN₅S

SMILES:

S(Cc1ccccc1F)c1nnc(n1N)-c1ncccc1

InChI:

InChI=1/C14H12FN5S/c15-11-6-2-1-5-10(11)9-21-14-19-18-13(20(14)16)12-7-3-4-8-17-12/h1-8H,9,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.399 kcal/mol

Physical Properties
Molecular Weight: 301.349 g/mol	logS: -5.04565	SlogP: 2.7517	Reactive groups: 0

Topological Properties
Globularity: 0.0393783	Sterimol/B1: 2.44995	Sterimol/B2: 3.6823	Sterimol/B3: 4.06212
Sterimol/B4: 5.02111	Sterimol/L: 18.141

Surface and Volume Properties
Accessible surface: 531.247	Positive charged surface: 296.454	Negative charged surface: 234.793	Volume: 266.375
Hydrophobic surface: 390.189	Hydrophilic surface: 141.058

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.