MMsINC Database Search


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MMsINC code: MMs02010725

Type: Neutral
Formula: C₁₉H₁₉N₅OS

SMILES:

S(Cc1cccnc1)c1nnc(n1CCOC)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H19N5OS/c1-25-10-9-24-18(16-12-21-17-7-3-2-6-15(16)17)22-23-19(24)26-13-14-5-4-8-20-11-14/h2-8,11-12,21H,9-10,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0744 kcal/mol

Physical Properties
Molecular Weight: 365.461 g/mol	logS: -5.12849	SlogP: 4.2929	Reactive groups: 0

Topological Properties
Globularity: 0.0887184	Sterimol/B1: 2.52172	Sterimol/B2: 3.14721	Sterimol/B3: 5.19836
Sterimol/B4: 8.75865	Sterimol/L: 18.7826

Surface and Volume Properties
Accessible surface: 647.877	Positive charged surface: 428.841	Negative charged surface: 215.695	Volume: 345.75
Hydrophobic surface: 512.794	Hydrophilic surface: 135.083

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.