MMsINC Database Search


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MMsINC code: MMs01529907

Type: Neutral
Formula: C₇H₇N₃S

SMILES:

s1cc(nc1N)-c1[nH]ccc1

InChI:

InChI=1/C7H7N3S/c8-7-10-6(4-11-7)5-2-1-3-9-5/h1-4,9H,(H2,8,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.9898 kcal/mol

Physical Properties
Molecular Weight: 165.22 g/mol	logS: -1.38433	SlogP: 1.7204	Reactive groups: 0

Topological Properties
Globularity: 3.14711e-07	Sterimol/B1: 2.18348	Sterimol/B2: 2.18652	Sterimol/B3: 2.48481
Sterimol/B4: 5.19771	Sterimol/L: 11.657

Surface and Volume Properties
Accessible surface: 343.081	Positive charged surface: 174.82	Negative charged surface: 168.261	Volume: 149
Hydrophobic surface: 201.87	Hydrophilic surface: 141.211

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.