MMsINC Database Search


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MMsINC code: MMs03260678

Type: Neutral
Formula: C₉H₁₁N₃OS

SMILES:

S\C(=N/N=C(\C)/c1ccc(O)cc1)\N

InChI:

InChI=1/C9H11N3OS/c1-6(11-12-9(10)14)7-2-4-8(13)5-3-7/h2-5,13H,1H3,(H3,10,12,14)/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6326 kcal/mol

Physical Properties
Molecular Weight: 209.273 g/mol	logS: -2.95964	SlogP: 1.3607	Reactive groups: 0

Topological Properties
Globularity: 0.0515203	Sterimol/B1: 1.969	Sterimol/B2: 2.41976	Sterimol/B3: 3.08153
Sterimol/B4: 7.06711	Sterimol/L: 12.6222

Surface and Volume Properties
Accessible surface: 421.997	Positive charged surface: 248.443	Negative charged surface: 173.554	Volume: 194.625
Hydrophobic surface: 230.719	Hydrophilic surface: 191.278

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.