MMsINC Database Search


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MMsINC code: MMs02668074

Type: Neutral
Formula: C₁₃H₉N₅S

SMILES:

s1c2c(nc1Nc1[nH]c3ncccc3n1)cccc2

InChI:

InChI=1/C13H9N5S/c1-2-6-10-8(4-1)16-13(19-10)18-12-15-9-5-3-7-14-11(9)17-12/h1-7H,(H2,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5334 kcal/mol

Physical Properties
Molecular Weight: 267.316 g/mol	logS: -5.29241	SlogP: 3.3112	Reactive groups: 0

Topological Properties
Globularity: 0.000411929	Sterimol/B1: 2.11196	Sterimol/B2: 2.39202	Sterimol/B3: 4.1358
Sterimol/B4: 4.13654	Sterimol/L: 16.2453

Surface and Volume Properties
Accessible surface: 472.422	Positive charged surface: 291.421	Negative charged surface: 181.001	Volume: 235.75
Hydrophobic surface: 346.044	Hydrophilic surface: 126.378

Pharmacophoric Properties
Hydrogen bond donors: 4	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.