MMsINC Database Search


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MMsINC code: MMs00736292

Type: Neutral
Formula: C₁₅H₁₇N₃S

SMILES:

S=C(Nc1ncccc1C)NCCc1ccccc1

InChI:

InChI=1/C15H17N3S/c1-12-6-5-10-16-14(12)18-15(19)17-11-9-13-7-3-2-4-8-13/h2-8,10H,9,11H2,1H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4986 kcal/mol

Physical Properties
Molecular Weight: 271.388 g/mol	logS: -3.68779	SlogP: 2.91909	Reactive groups: 0

Topological Properties
Globularity: 0.0418286	Sterimol/B1: 1.969	Sterimol/B2: 3.61739	Sterimol/B3: 3.6183
Sterimol/B4: 6.77438	Sterimol/L: 17.0328

Surface and Volume Properties
Accessible surface: 529.042	Positive charged surface: 326.31	Negative charged surface: 202.732	Volume: 271.5
Hydrophobic surface: 438.185	Hydrophilic surface: 90.857

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.