MMsINC Database Search


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MMsINC code: MMs00081718

Type: Neutral
Formula: C₁₉H₁₆N₄OS

SMILES:

s1c2nc(cc(c2c(N)c1C(=O)Nc1c2ncccc2ccc1)C)C

InChI:

InChI=1/C19H16N4OS/c1-10-9-11(2)22-19-14(10)15(20)17(25-19)18(24)23-13-7-3-5-12-6-4-8-21-16(12)13/h3-9H,20H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.79 kcal/mol

Physical Properties
Molecular Weight: 348.43 g/mol	logS: -5.61131	SlogP: 4.29584	Reactive groups: 0

Topological Properties
Globularity: 0.0174111	Sterimol/B1: 2.52896	Sterimol/B2: 2.55838	Sterimol/B3: 3.55891
Sterimol/B4: 7.27228	Sterimol/L: 17.4293

Surface and Volume Properties
Accessible surface: 582.134	Positive charged surface: 339.713	Negative charged surface: 231.085	Volume: 318.375
Hydrophobic surface: 482.098	Hydrophilic surface: 100.036

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.