MMsINC Database Search


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MMsINC code: MMs02101038

Type: Neutral
Formula: C₇H₉N₃S

SMILES:

S=C(Nc1ncccc1C)N

InChI:

InChI=1/C7H9N3S/c1-5-3-2-4-9-6(5)10-7(8)11/h2-4H,1H3,(H3,8,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4694 kcal/mol

Physical Properties
Molecular Weight: 167.236 g/mol	logS: -1.78284	SlogP: 1.04552	Reactive groups: 0

Topological Properties
Globularity: 0.0152032	Sterimol/B1: 2.00135	Sterimol/B2: 2.33557	Sterimol/B3: 2.51195
Sterimol/B4: 6.81782	Sterimol/L: 10.6947

Surface and Volume Properties
Accessible surface: 347.731	Positive charged surface: 214.585	Negative charged surface: 133.146	Volume: 155.75
Hydrophobic surface: 197.189	Hydrophilic surface: 150.542

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.