MMsINC Database Search


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MMsINC code: MMs00633258

Type: Neutral
Formula: C₁₅H₁₇N₃S

SMILES:

S=C(Nc1ccc(cc1)C(C)C)Nc1cccnc1

InChI:

InChI=1/C15H17N3S/c1-11(2)12-5-7-13(8-6-12)17-15(19)18-14-4-3-9-16-10-14/h3-11H,1-2H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.297 kcal/mol

Physical Properties
Molecular Weight: 271.388 g/mol	logS: -4.71491	SlogP: 4.0139	Reactive groups: 0

Topological Properties
Globularity: 0.0441207	Sterimol/B1: 2.5374	Sterimol/B2: 3.84257	Sterimol/B3: 3.96731
Sterimol/B4: 4.29824	Sterimol/L: 16.674

Surface and Volume Properties
Accessible surface: 513.917	Positive charged surface: 334.813	Negative charged surface: 179.105	Volume: 269.875
Hydrophobic surface: 374.679	Hydrophilic surface: 139.238

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.