MMsINC Database Search


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MMsINC code: MMs02171546

Type: Neutral
Formula: C₉H₁₁N₃OS

SMILES:

S=C(Nc1ccccc1)NC(OC)=N

InChI:

InChI=1/C9H11N3OS/c1-13-8(10)12-9(14)11-7-5-3-2-4-6-7/h2-6H,1H3,(H3,10,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1007 kcal/mol

Physical Properties
Molecular Weight: 209.273 g/mol	logS: -3.32804	SlogP: 1.55417	Reactive groups: 0

Topological Properties
Globularity: 0.027185	Sterimol/B1: 2.61425	Sterimol/B2: 2.84196	Sterimol/B3: 3.8204
Sterimol/B4: 3.87234	Sterimol/L: 14.4279

Surface and Volume Properties
Accessible surface: 413.28	Positive charged surface: 265.105	Negative charged surface: 148.175	Volume: 193.5
Hydrophobic surface: 270.697	Hydrophilic surface: 142.583

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