MMsINC Database Search


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MMsINC code: MMs00589032

Type: Neutral
Formula: C₉H₇N₃OS

SMILES:

S=C1NC(=O)/C(/N1)=C/c1ncccc1

InChI:

InChI=1/C9H7N3OS/c13-8-7(11-9(14)12-8)5-6-3-1-2-4-10-6/h1-5H,(H2,11,12,13,14)/b7-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6944 kcal/mol

Physical Properties
Molecular Weight: 205.241 g/mol	logS: -2.60949	SlogP: 0.4268	Reactive groups: 0

Topological Properties
Globularity: 8.87031e-07	Sterimol/B1: 2.32921	Sterimol/B2: 2.33679	Sterimol/B3: 3.44785
Sterimol/B4: 5.57846	Sterimol/L: 11.7495

Surface and Volume Properties
Accessible surface: 394.429	Positive charged surface: 201.938	Negative charged surface: 192.491	Volume: 180.625
Hydrophobic surface: 203.708	Hydrophilic surface: 190.721

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.