MMsINC Database Search


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MMsINC code: MMs02707884

Type: Neutral
Formula: C₁₂H₁₅N₃OS

SMILES:

S=C(N1CCC(CC1)C(=O)N)c1cccnc1

InChI:

InChI=1/C12H15N3OS/c13-11(16)9-3-6-15(7-4-9)12(17)10-2-1-5-14-8-10/h1-2,5,8-9H,3-4,6-7H2,(H2,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2923 kcal/mol

Physical Properties
Molecular Weight: 249.338 g/mol	logS: -2.2262	SlogP: 0.9544	Reactive groups: 0

Topological Properties
Globularity: 0.104077	Sterimol/B1: 2.25866	Sterimol/B2: 3.34103	Sterimol/B3: 4.28736
Sterimol/B4: 5.71813	Sterimol/L: 13.109

Surface and Volume Properties
Accessible surface: 448.52	Positive charged surface: 294.141	Negative charged surface: 154.379	Volume: 232.125
Hydrophobic surface: 275.468	Hydrophilic surface: 173.052

Pharmacophoric Properties
Hydrogen bond donors: 1	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.