MMsINC Database Search


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MMsINC code: MMs02739941

Type: Neutral
Formula: C₁₉H₁₉N₅OS

SMILES:

S=C(Nc1nc(ncc1-c1ccc(OCC)cc1)N)Nc1ccccc1

InChI:

InChI=1/C19H19N5OS/c1-2-25-15-10-8-13(9-11-15)16-12-21-18(20)23-17(16)24-19(26)22-14-6-4-3-5-7-14/h3-12H,2H2,1H3,(H4,20,21,22,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.248 kcal/mol

Physical Properties
Molecular Weight: 365.461 g/mol	logS: -6.8094	SlogP: 3.9334	Reactive groups: 0

Topological Properties
Globularity: 0.0361028	Sterimol/B1: 2.95186	Sterimol/B2: 3.06254	Sterimol/B3: 3.30529
Sterimol/B4: 9.92393	Sterimol/L: 17.4663

Surface and Volume Properties
Accessible surface: 634.601	Positive charged surface: 404.152	Negative charged surface: 225.985	Volume: 342.5
Hydrophobic surface: 440.577	Hydrophilic surface: 194.024

Pharmacophoric Properties
Hydrogen bond donors: 3	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.