MMsINC Database Search


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MMsINC code: MMs03469931

Type: Neutral
Formula: C₁₄H₁₁FN₄S

SMILES:

S(c1c2c(nc(nc2N)N)ccc1)c1ccc(F)cc1

InChI:

InChI=1/C14H11FN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8676 kcal/mol

Physical Properties
Molecular Weight: 286.334 g/mol	logS: -5.62942	SlogP: 3.0845	Reactive groups: 0

Topological Properties
Globularity: 0.0668545	Sterimol/B1: 2.44289	Sterimol/B2: 3.57991	Sterimol/B3: 3.81263
Sterimol/B4: 6.93848	Sterimol/L: 15.3916

Surface and Volume Properties
Accessible surface: 479.286	Positive charged surface: 279.333	Negative charged surface: 194.384	Volume: 248.75
Hydrophobic surface: 288.554	Hydrophilic surface: 190.732

Pharmacophoric Properties
Hydrogen bond donors: 2	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.