MMsINC Database Search


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MMsINC code: MMs01452292

Type: Neutral
Formula: C₁₆H₁₅N₃S

SMILES:

s1c2ncnc(N3CCc4c3cccc4)c2c(C)c1C

InChI:

InChI=1/C16H15N3S/c1-10-11(2)20-16-14(10)15(17-9-18-16)19-8-7-12-5-3-4-6-13(12)19/h3-6,9H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1372 kcal/mol

Physical Properties
Molecular Weight: 281.383 g/mol	logS: -5.27293	SlogP: 4.00231	Reactive groups: 0

Topological Properties
Globularity: 0.279089	Sterimol/B1: 2.64424	Sterimol/B2: 4.04778	Sterimol/B3: 4.97355
Sterimol/B4: 7.75957	Sterimol/L: 12.6445

Surface and Volume Properties
Accessible surface: 486.278	Positive charged surface: 290.252	Negative charged surface: 193.589	Volume: 269.125
Hydrophobic surface: 406.355	Hydrophilic surface: 79.923

Pharmacophoric Properties
Hydrogen bond donors: 0	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.