MMsINC Database Search


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MMsINC code: MMs01363847

Type: Neutral
Formula: C₁₂H₁₅N₃OS

SMILES:

S=C(NCCc1c2c([nH]c1)cc(OC)cc2)N

InChI:

InChI=1/C12H15N3OS/c1-16-9-2-3-10-8(4-5-14-12(13)17)7-15-11(10)6-9/h2-3,6-7,15H,4-5H2,1H3,(H3,13,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0712 kcal/mol

Physical Properties
Molecular Weight: 249.338 g/mol	logS: -2.91504	SlogP: 1.55217	Reactive groups: 0

Topological Properties
Globularity: 0.0512597	Sterimol/B1: 2.1381	Sterimol/B2: 3.29648	Sterimol/B3: 4.50666
Sterimol/B4: 6.7699	Sterimol/L: 15.2775

Surface and Volume Properties
Accessible surface: 489.476	Positive charged surface: 316.383	Negative charged surface: 168.371	Volume: 237
Hydrophobic surface: 273.902	Hydrophilic surface: 215.574

Pharmacophoric Properties
Hydrogen bond donors: 3	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.