MMsINC Database Search


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MMsINC code: MMs03426854

Type: Neutral
Formula: C₁₉H₁₉N₅S

SMILES:

S(c1c2c(nc(nc2N)N)ccc1C#N)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C19H19N5S/c1-19(2,3)12-5-7-13(8-6-12)25-16-11(10-20)4-9-14-15(16)17(21)24-18(22)23-14/h4-9H,1-3H3,(H4,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.337 kcal/mol

Physical Properties
Molecular Weight: 349.462 g/mol	logS: -7.70495	SlogP: 4.11458	Reactive groups: 0

Topological Properties
Globularity: 0.169803	Sterimol/B1: 3.63485	Sterimol/B2: 4.98118	Sterimol/B3: 5.85245
Sterimol/B4: 5.9501	Sterimol/L: 14.5045

Surface and Volume Properties
Accessible surface: 587.775	Positive charged surface: 356.207	Negative charged surface: 229.831	Volume: 331.125
Hydrophobic surface: 285.2	Hydrophilic surface: 302.575

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.