MMsINC Database Search


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MMsINC code: MMs02228979

Type: Neutral
Formula: C₁₆H₁₇N₅S

SMILES:

S(c1ccc(N(C)C)cc1)c1cc2c(nc(nc2N)N)cc1

InChI:

InChI=1/C16H17N5S/c1-21(2)10-3-5-11(6-4-10)22-12-7-8-14-13(9-12)15(17)20-16(18)19-14/h3-9H,1-2H3,(H4,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9711 kcal/mol

Physical Properties
Molecular Weight: 311.413 g/mol	logS: -5.26185	SlogP: 3.0114	Reactive groups: 0

Topological Properties
Globularity: 0.108066	Sterimol/B1: 2.15092	Sterimol/B2: 3.89953	Sterimol/B3: 5.22866
Sterimol/B4: 7.44167	Sterimol/L: 16.3348

Surface and Volume Properties
Accessible surface: 555.266	Positive charged surface: 381.308	Negative charged surface: 169.325	Volume: 295.5
Hydrophobic surface: 336.228	Hydrophilic surface: 219.038

Pharmacophoric Properties
Hydrogen bond donors: 2	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.