MMsINC Database Search


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MMsINC code: MMs02050066

Type: Neutral
Formula: C₁₃H₉FN₄OS

SMILES:

S=C1NC(=O)N(c2ncc(nc12)-c1ccc(F)cc1)C

InChI:

InChI=1/C13H9FN4OS/c1-18-11-10(12(20)17-13(18)19)16-9(6-15-11)7-2-4-8(14)5-3-7/h2-6H,1H3,(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2951 kcal/mol

Physical Properties
Molecular Weight: 288.306 g/mol	logS: -3.72325	SlogP: 2.1176	Reactive groups: 0

Topological Properties
Globularity: 0.00452354	Sterimol/B1: 2.2182	Sterimol/B2: 2.33094	Sterimol/B3: 2.51267
Sterimol/B4: 7.71293	Sterimol/L: 14.84

Surface and Volume Properties
Accessible surface: 466.25	Positive charged surface: 251.778	Negative charged surface: 209.294	Volume: 241.875
Hydrophobic surface: 291.473	Hydrophilic surface: 174.777

Pharmacophoric Properties
Hydrogen bond donors: 1	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.