MMsINC Database Search


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MMsINC code: MMs03349575

Type: Neutral
Formula: C₁₂H₁₃FN₄OS

SMILES:

S(Cc1cc(F)c(OC)cc1)c1nc(N)cc(n1)N

InChI:

InChI=1/C12H13FN4OS/c1-18-9-3-2-7(4-8(9)13)6-19-12-16-10(14)5-11(15)17-12/h2-5H,6H2,1H3,(H4,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.4075 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.08842	SlogP: 2.3474	Reactive groups: 0

Topological Properties
Globularity: 0.055384	Sterimol/B1: 2.69896	Sterimol/B2: 4.01609	Sterimol/B3: 4.77976
Sterimol/B4: 4.95786	Sterimol/L: 16.8053

Surface and Volume Properties
Accessible surface: 513.634	Positive charged surface: 337.912	Negative charged surface: 175.722	Volume: 245.625
Hydrophobic surface: 285.553	Hydrophilic surface: 228.081

Pharmacophoric Properties
Hydrogen bond donors: 2	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.