MMsINC Database Search


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MMsINC code: MMs02798354

Type: Neutral
Formula: C₁₅H₁₆N₄S

SMILES:

s1c2nc(nc(NCc3ccncc3)c2c(C)c1C)C

InChI:

InChI=1/C15H16N4S/c1-9-10(2)20-15-13(9)14(18-11(3)19-15)17-8-12-4-6-16-7-5-12/h4-7H,8H2,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3621 kcal/mol

Physical Properties
Molecular Weight: 284.387 g/mol	logS: -3.6363	SlogP: 3.89006	Reactive groups: 0

Topological Properties
Globularity: 0.0892943	Sterimol/B1: 3.1019	Sterimol/B2: 3.53368	Sterimol/B3: 3.69976
Sterimol/B4: 8.48361	Sterimol/L: 13.6887

Surface and Volume Properties
Accessible surface: 528.919	Positive charged surface: 344.303	Negative charged surface: 179.236	Volume: 274.875
Hydrophobic surface: 460.3	Hydrophilic surface: 68.619

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.