MMsINC Database Search


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MMsINC code: MMs00046369

Type: Neutral
Formula: C₉H₇N₅S

SMILES:

s1c2c(ncnc2NN)c2cccnc12

InChI:

InChI=1/C9H7N5S/c10-14-8-7-6(12-4-13-8)5-2-1-3-11-9(5)15-7/h1-4H,10H2,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2164 kcal/mol

Physical Properties
Molecular Weight: 217.256 g/mol	logS: -3.12208	SlogP: 1.5251	Reactive groups: 0

Topological Properties
Globularity: 0.00249253	Sterimol/B1: 2.11337	Sterimol/B2: 2.25663	Sterimol/B3: 4.35679
Sterimol/B4: 4.47821	Sterimol/L: 12.8168

Surface and Volume Properties
Accessible surface: 391.115	Positive charged surface: 251.433	Negative charged surface: 133.858	Volume: 184.875
Hydrophobic surface: 201.528	Hydrophilic surface: 189.587

Pharmacophoric Properties
Hydrogen bond donors: 2	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.