MMsINC Database Search


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MMsINC code: MMs01946151

Type: Neutral
Formula: C₁₇H₁₉N₅OS

SMILES:

S=C(Nc1ccc(cc1)C(=O)C)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C17H19N5OS/c1-13(23)14-3-5-15(6-4-14)20-17(24)22-11-9-21(10-12-22)16-18-7-2-8-19-16/h2-8H,9-12H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.367 kcal/mol

Physical Properties
Molecular Weight: 341.439 g/mol	logS: -4.46324	SlogP: 2.1982	Reactive groups: 0

Topological Properties
Globularity: 0.0441096	Sterimol/B1: 2.4063	Sterimol/B2: 3.33121	Sterimol/B3: 4.66057
Sterimol/B4: 5.70427	Sterimol/L: 19.581

Surface and Volume Properties
Accessible surface: 589.001	Positive charged surface: 406.316	Negative charged surface: 182.686	Volume: 318.375
Hydrophobic surface: 458.162	Hydrophilic surface: 130.839

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.