MMsINC Database Search


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MMsINC code: MMs00841723

Type: Neutral
Formula: C₁₆H₁₇N₃OS

SMILES:

s1c2nc(nc(Nc3cc(OC)ccc3)c2c(C)c1C)C

InChI:

InChI=1/C16H17N3OS/c1-9-10(2)21-16-14(9)15(17-11(3)18-16)19-12-6-5-7-13(8-12)20-4/h5-8H,1-4H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.263 kcal/mol

Physical Properties
Molecular Weight: 299.398 g/mol	logS: -5.00078	SlogP: 4.36876	Reactive groups: 0

Topological Properties
Globularity: 0.0328902	Sterimol/B1: 2.16801	Sterimol/B2: 2.93256	Sterimol/B3: 3.14218
Sterimol/B4: 8.64	Sterimol/L: 15.7391

Surface and Volume Properties
Accessible surface: 530.574	Positive charged surface: 325.509	Negative charged surface: 199.627	Volume: 286.875
Hydrophobic surface: 478.013	Hydrophilic surface: 52.561

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.