MMsINC Database Search


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MMsINC code: MMs00093556

Type: Neutral
Formula: C₁₅H₁₅N₃OS

SMILES:

s1c2ncnc(Nc3ccccc3OC)c2c(C)c1C

InChI:

InChI=1/C15H15N3OS/c1-9-10(2)20-15-13(9)14(16-8-17-15)18-11-6-4-5-7-12(11)19-3/h4-8H,1-3H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0607 kcal/mol

Physical Properties
Molecular Weight: 285.371 g/mol	logS: -5.00849	SlogP: 4.06034	Reactive groups: 0

Topological Properties
Globularity: 0.0285717	Sterimol/B1: 2.43102	Sterimol/B2: 3.14969	Sterimol/B3: 3.71837
Sterimol/B4: 7.48187	Sterimol/L: 14.3421

Surface and Volume Properties
Accessible surface: 501.394	Positive charged surface: 319.88	Negative charged surface: 175.535	Volume: 267.5
Hydrophobic surface: 431.818	Hydrophilic surface: 69.576

Pharmacophoric Properties
Hydrogen bond donors: 1	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.