MMsINC Database Search


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MMsINC code: MMs02032885

Type: Neutral
Formula: C₁₇H₁₂FN₅S

SMILES:

S(Cc1cccnc1)c1ncnc2n(ncc12)-c1ccc(F)cc1

InChI:

InChI=1/C17H12FN5S/c18-13-3-5-14(6-4-13)23-16-15(9-22-23)17(21-11-20-16)24-10-12-2-1-7-19-8-12/h1-9,11H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2918 kcal/mol

Physical Properties
Molecular Weight: 337.382 g/mol	logS: -5.19023	SlogP: 3.9083	Reactive groups: 0

Topological Properties
Globularity: 0.0287702	Sterimol/B1: 2.65291	Sterimol/B2: 3.30936	Sterimol/B3: 4.34405
Sterimol/B4: 5.28386	Sterimol/L: 19.4968

Surface and Volume Properties
Accessible surface: 571.165	Positive charged surface: 353.44	Negative charged surface: 212.049	Volume: 300.125
Hydrophobic surface: 461.621	Hydrophilic surface: 109.544

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

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Ions/Tautomers related molecules: no related molecules available.