MMsINC Database Search


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MMsINC code: MMs01074241

Type: Neutral
Formula: C₁₁H₉N₃OS

SMILES:

S=C1OC(=NN1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C11H9N3OS/c16-11-14-13-10(15-11)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4931 kcal/mol

Physical Properties
Molecular Weight: 231.279 g/mol	logS: -4.07564	SlogP: 1.92857	Reactive groups: 0

Topological Properties
Globularity: 0.13918	Sterimol/B1: 2.52063	Sterimol/B2: 3.25213	Sterimol/B3: 4.0504
Sterimol/B4: 6.46684	Sterimol/L: 13.8983

Surface and Volume Properties
Accessible surface: 435.535	Positive charged surface: 216.24	Negative charged surface: 215.961	Volume: 205.75
Hydrophobic surface: 227.414	Hydrophilic surface: 208.121

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.