MMsINC Database Search


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

MMsINC code: MMs00140865

Type: Neutral
Formula: C₁₄H₁₀FN₃S

SMILES:

s1cc(nc1Nc1ccccc1F)-c1cccnc1

InChI:

InChI=1/C14H10FN3S/c15-11-5-1-2-6-12(11)17-14-18-13(9-19-14)10-4-3-7-16-8-10/h1-9H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.97 kcal/mol

Physical Properties
Molecular Weight: 271.319 g/mol	logS: -3.90859	SlogP: 4.0878	Reactive groups: 0

Topological Properties
Globularity: 0.0127105	Sterimol/B1: 2.10169	Sterimol/B2: 2.80955	Sterimol/B3: 3.2195
Sterimol/B4: 5.3117	Sterimol/L: 16.3143

Surface and Volume Properties
Accessible surface: 468.728	Positive charged surface: 268.287	Negative charged surface: 200.441	Volume: 241.375
Hydrophobic surface: 414.211	Hydrophilic surface: 54.517

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.