MMsINC Database Search


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MMsINC code: MMs02291757

Type: Neutral
Formula: C₉H₆N₄OS

SMILES:

S=C1N2C(=Nc3c(cccc3)C2=O)NN1

InChI:

InChI=1/C9H6N4OS/c14-7-5-3-1-2-4-6(5)10-8-11-12-9(15)13(7)8/h1-4H,(H,10,11)(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7677 kcal/mol

Physical Properties
Molecular Weight: 218.24 g/mol	logS: -3.46936	SlogP: 0.5226	Reactive groups: 0

Topological Properties
Globularity: 1.05247e-07	Sterimol/B1: 2.33172	Sterimol/B2: 2.33428	Sterimol/B3: 4.09402
Sterimol/B4: 4.68849	Sterimol/L: 11.5973

Surface and Volume Properties
Accessible surface: 379.015	Positive charged surface: 189.69	Negative charged surface: 189.325	Volume: 178.25
Hydrophobic surface: 168.72	Hydrophilic surface: 210.295

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.