MMsINC Database Search


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MMsINC code: MMs00191314

Type: Neutral
Formula: C₁₄H₉F₂N₃S

SMILES:

s1cc(nc1Nc1ncccc1)-c1ccc(F)cc1F

InChI:

InChI=1/C14H9F2N3S/c15-9-4-5-10(11(16)7-9)12-8-20-14(18-12)19-13-3-1-2-6-17-13/h1-8H,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0641 kcal/mol

Physical Properties
Molecular Weight: 289.309 g/mol	logS: -4.51483	SlogP: 4.2269	Reactive groups: 0

Topological Properties
Globularity: 0.00040413	Sterimol/B1: 2.097	Sterimol/B2: 2.38363	Sterimol/B3: 3.22089
Sterimol/B4: 4.84198	Sterimol/L: 16.4905

Surface and Volume Properties
Accessible surface: 479.024	Positive charged surface: 250.295	Negative charged surface: 228.728	Volume: 246.25
Hydrophobic surface: 427.568	Hydrophilic surface: 51.456

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

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Ions/Tautomers related molecules: no related molecules available.