MMsINC Database Search


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

MMsINC code: MMs01728400

Type: Neutral
Formula: C₁₄H₁₀FN₅S

SMILES:

Sc1nnc(n1\N=C\c1ccc(F)cc1)-c1cccnc1

InChI:

InChI=1/C14H10FN5S/c15-12-5-3-10(4-6-12)8-17-20-13(18-19-14(20)21)11-2-1-7-16-9-11/h1-9H,(H,19,21)/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4699 kcal/mol

Physical Properties
Molecular Weight: 299.333 g/mol	logS: -5.22675	SlogP: 2.6501	Reactive groups: 0

Topological Properties
Globularity: 0.110194	Sterimol/B1: 3.32593	Sterimol/B2: 3.71002	Sterimol/B3: 3.92339
Sterimol/B4: 8.78117	Sterimol/L: 13.7279

Surface and Volume Properties
Accessible surface: 515.693	Positive charged surface: 262.724	Negative charged surface: 252.968	Volume: 264
Hydrophobic surface: 388.461	Hydrophilic surface: 127.232

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.