MMsINC Database Search


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MMsINC code: MMs01423293

Type: Neutral
Formula: C₁₇H₁₉N₅OS

SMILES:

S(CC(=O)Nc1ncccn1)c1nc2c(n1CC(C)C)cccc2

InChI:

InChI=1/C17H19N5OS/c1-12(2)10-22-14-7-4-3-6-13(14)20-17(22)24-11-15(23)21-16-18-8-5-9-19-16/h3-9,12H,10-11H2,1-2H3,(H,18,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4707 kcal/mol

Physical Properties
Molecular Weight: 341.439 g/mol	logS: -5.55351	SlogP: 3.4795	Reactive groups: 0

Topological Properties
Globularity: 0.0229501	Sterimol/B1: 2.05538	Sterimol/B2: 3.01913	Sterimol/B3: 3.48669
Sterimol/B4: 9.57835	Sterimol/L: 18.0789

Surface and Volume Properties
Accessible surface: 600.78	Positive charged surface: 410.372	Negative charged surface: 190.407	Volume: 322.5
Hydrophobic surface: 437.66	Hydrophilic surface: 163.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.