MMsINC Database Search


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MMsINC code: MMs02160375

Type: Neutral
Formula: C₁₅H₁₇N₃OS

SMILES:

S=C(Nc1ccc(OCC)cc1)NCc1cccnc1

InChI:

InChI=1/C15H17N3OS/c1-2-19-14-7-5-13(6-8-14)18-15(20)17-11-12-4-3-9-16-10-12/h3-10H,2,11H2,1H3,(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.661 kcal/mol

Physical Properties
Molecular Weight: 287.387 g/mol	logS: -3.53218	SlogP: 3.2333	Reactive groups: 0

Topological Properties
Globularity: 0.0262701	Sterimol/B1: 3.28419	Sterimol/B2: 3.67134	Sterimol/B3: 3.77999
Sterimol/B4: 3.88892	Sterimol/L: 19.4746

Surface and Volume Properties
Accessible surface: 554.106	Positive charged surface: 369.989	Negative charged surface: 184.117	Volume: 277.875
Hydrophobic surface: 414.206	Hydrophilic surface: 139.9

Pharmacophoric Properties
Hydrogen bond donors: 2	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.