MMsINC Database Search


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MMsINC code: MMs00130730

Type: Neutral
Formula: C₁₃H₁₉N₃OS

SMILES:

S=C(NC)N1CCN(CC1)c1cc(OC)ccc1

InChI:

InChI=1/C13H19N3OS/c1-14-13(18)16-8-6-15(7-9-16)11-4-3-5-12(10-11)17-2/h3-5,10H,6-9H2,1-2H3,(H,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.85 kcal/mol

Physical Properties
Molecular Weight: 265.381 g/mol	logS: -2.87289	SlogP: 1.3215	Reactive groups: 0

Topological Properties
Globularity: 0.0448178	Sterimol/B1: 2.40596	Sterimol/B2: 2.86313	Sterimol/B3: 4.38376
Sterimol/B4: 4.98379	Sterimol/L: 15.9321

Surface and Volume Properties
Accessible surface: 499.245	Positive charged surface: 375.84	Negative charged surface: 123.405	Volume: 260.625
Hydrophobic surface: 401.631	Hydrophilic surface: 97.614

Pharmacophoric Properties
Hydrogen bond donors: 1	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.