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MMsINC code: MMs02929811

Type: Neutral
Formula: C₁₈H₁₉N₅S

SMILES:

S=C(Nc1cn(nc1)Cc1ccccc1C)Nc1ncc(cc1)C

InChI:

InChI=1/C18H19N5S/c1-13-7-8-17(19-9-13)22-18(24)21-16-10-20-23(12-16)11-15-6-4-3-5-14(15)2/h3-10,12H,11H2,1-2H3,(H2,19,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.007 kcal/mol

Physical Properties
Molecular Weight: 337.451 g/mol	logS: -4.25415	SlogP: 4.01854	Reactive groups: 0

Topological Properties
Globularity: 0.0618688	Sterimol/B1: 2.81557	Sterimol/B2: 4.06007	Sterimol/B3: 4.61538
Sterimol/B4: 6.30729	Sterimol/L: 17.3878

Surface and Volume Properties
Accessible surface: 600.508	Positive charged surface: 388.853	Negative charged surface: 211.655	Volume: 325.375
Hydrophobic surface: 474.195	Hydrophilic surface: 126.313

Pharmacophoric Properties
Hydrogen bond donors: 2	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.