MMsINC Database Search


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MMsINC code: MMs00134245

Type: Neutral
Formula: C₉H₉N₃S

SMILES:

S=C1NN=C(N1C)c1ccccc1

InChI:

InChI=1/C9H9N3S/c1-12-8(10-11-9(12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8821 kcal/mol

Physical Properties
Molecular Weight: 191.258 g/mol	logS: -3.06247	SlogP: 1.1681	Reactive groups: 0

Topological Properties
Globularity: 0.0123695	Sterimol/B1: 2.03008	Sterimol/B2: 2.3748	Sterimol/B3: 2.38443
Sterimol/B4: 5.62598	Sterimol/L: 12.7855

Surface and Volume Properties
Accessible surface: 376.495	Positive charged surface: 197.513	Negative charged surface: 178.982	Volume: 178
Hydrophobic surface: 234.083	Hydrophilic surface: 142.412

Pharmacophoric Properties
Hydrogen bond donors: 1	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.