MMsINC Database Search


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MMsINC code: MMs00851744

Type: Neutral
Formula: C₁₃H₉F₃N₄S

SMILES:

s1cccc1-c1nc(nc(c1)C(F)(F)F)-n1ncc(c1)C

InChI:

InChI=1/C13H9F3N4S/c1-8-6-17-20(7-8)12-18-9(10-3-2-4-21-10)5-11(19-12)13(14,15)16/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3653 kcal/mol

Physical Properties
Molecular Weight: 310.303 g/mol	logS: -4.43106	SlogP: 4.02952	Reactive groups: 0

Topological Properties
Globularity: 0.0113922	Sterimol/B1: 2.51214	Sterimol/B2: 2.81481	Sterimol/B3: 4.10031
Sterimol/B4: 6.57477	Sterimol/L: 15.2865

Surface and Volume Properties
Accessible surface: 503.929	Positive charged surface: 217.876	Negative charged surface: 286.052	Volume: 250.75
Hydrophobic surface: 336.842	Hydrophilic surface: 167.087

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

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Ions/Tautomers related molecules: no related molecules available.