MMsINC Database Search


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MMsINC code: MMs03673722

Type: Neutral
Formula: C₇H₇N₃OS

SMILES:

S=C(N=Nc1ccc(O)cc1)N

InChI:

InChI=1/C7H7N3OS/c8-7(12)10-9-5-1-3-6(11)4-2-5/h1-4,11H,(H2,8,12)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2874 kcal/mol

Physical Properties
Molecular Weight: 181.219 g/mol	logS: -2.47978	SlogP: 1.7195	Reactive groups: 0

Topological Properties
Globularity: 0.00376852	Sterimol/B1: 2.20142	Sterimol/B2: 2.46458	Sterimol/B3: 2.86572
Sterimol/B4: 5.23139	Sterimol/L: 12.4749

Surface and Volume Properties
Accessible surface: 369.453	Positive charged surface: 190.353	Negative charged surface: 179.1	Volume: 160.75
Hydrophobic surface: 166.934	Hydrophilic surface: 202.519

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.