MMsINC Database Search


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MMsINC code: MMs02109769

Type: Neutral
Formula: C₁₂H₉N₃OS

SMILES:

S1C=Cn2c1nc(-c1ccccc1)c2\C=N\O

InChI:

InChI=1/C12H9N3OS/c16-13-8-10-11(9-4-2-1-3-5-9)14-12-15(10)6-7-17-12/h1-8,16H/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7649 kcal/mol

Physical Properties
Molecular Weight: 243.29 g/mol	logS: -3.46813	SlogP: 2.8921	Reactive groups: 0

Topological Properties
Globularity: 0.0269398	Sterimol/B1: 2.62045	Sterimol/B2: 2.67975	Sterimol/B3: 5.12921
Sterimol/B4: 5.31163	Sterimol/L: 13.6585

Surface and Volume Properties
Accessible surface: 444.643	Positive charged surface: 209.206	Negative charged surface: 235.438	Volume: 218.625
Hydrophobic surface: 323.504	Hydrophilic surface: 121.139

Pharmacophoric Properties
Hydrogen bond donors: 1	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.