MMsINC Database Search


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MMsINC code: MMs02005428

Type: Neutral
Formula: C₁₂H₁₁N₅OS

SMILES:

S(CC1=NC(=O)c2c(N1)cccc2)c1nncn1C

InChI:

InChI=1/C12H11N5OS/c1-17-7-13-16-12(17)19-6-10-14-9-5-3-2-4-8(9)11(18)15-10/h2-5,7H,6H2,1H3,(H,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2506 kcal/mol

Physical Properties
Molecular Weight: 273.32 g/mol	logS: -4.10144	SlogP: 1.9308	Reactive groups: 0

Topological Properties
Globularity: 0.00624203	Sterimol/B1: 2.3752	Sterimol/B2: 2.51296	Sterimol/B3: 3.1928
Sterimol/B4: 5.40685	Sterimol/L: 16.1284

Surface and Volume Properties
Accessible surface: 483.966	Positive charged surface: 306.007	Negative charged surface: 177.96	Volume: 241.125
Hydrophobic surface: 326.412	Hydrophilic surface: 157.554

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.