MMsINC Database Search


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

MMsINC code: MMs01744628

Type: Neutral
Formula: C₁₆H₁₃FN₄S

SMILES:

Sc1nnc(n1\N=C\c1ccccc1F)-c1cc(ccc1)C

InChI:

InChI=1/C16H13FN4S/c1-11-5-4-7-12(9-11)15-19-20-16(22)21(15)18-10-13-6-2-3-8-14(13)17/h2-10H,1H3,(H,20,22)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.845 kcal/mol

Physical Properties
Molecular Weight: 312.372 g/mol	logS: -6.95881	SlogP: 3.56352	Reactive groups: 0

Topological Properties
Globularity: 0.07844	Sterimol/B1: 3.34255	Sterimol/B2: 3.74099	Sterimol/B3: 3.95361
Sterimol/B4: 8.06618	Sterimol/L: 14.6153

Surface and Volume Properties
Accessible surface: 542.45	Positive charged surface: 263.569	Negative charged surface: 278.88	Volume: 284.75
Hydrophobic surface: 435.264	Hydrophilic surface: 107.186

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.