MMsINC Database Search


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MMsINC code: MMs02095402

Type: Neutral
Formula: C₁₃H₁₃FN₄OS

SMILES:

S=C(Nc1nc(-c2cc(F)c(OC)cc2)c(cn1)C)N

InChI:

InChI=1/C13H13FN4OS/c1-7-6-16-13(18-12(15)20)17-11(7)8-3-4-10(19-2)9(14)5-8/h3-6H,1-2H3,(H3,15,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1643 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.97486	SlogP: 2.25522	Reactive groups: 0

Topological Properties
Globularity: 0.0343237	Sterimol/B1: 2.35555	Sterimol/B2: 2.66039	Sterimol/B3: 3.48845
Sterimol/B4: 6.99984	Sterimol/L: 16.5244

Surface and Volume Properties
Accessible surface: 501.23	Positive charged surface: 321.305	Negative charged surface: 177.322	Volume: 254.75
Hydrophobic surface: 314.859	Hydrophilic surface: 186.371

Pharmacophoric Properties
Hydrogen bond donors: 2	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.