MMsINC Database Search


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MMsINC code: MMs02128271

Type: Neutral
Formula: C₁₁H₉N₅S

SMILES:

S(C)c1nc(nc(N)c1C#N)-c1ccncc1

InChI:

InChI=1/C11H9N5S/c1-17-11-8(6-12)9(13)15-10(16-11)7-2-4-14-5-3-7/h2-5H,1H3,(H2,13,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9587 kcal/mol

Physical Properties
Molecular Weight: 243.294 g/mol	logS: -3.43099	SlogP: 1.71438	Reactive groups: 0

Topological Properties
Globularity: 0.00817251	Sterimol/B1: 2.37491	Sterimol/B2: 2.3752	Sterimol/B3: 2.49521
Sterimol/B4: 8.46818	Sterimol/L: 13.2826

Surface and Volume Properties
Accessible surface: 437.33	Positive charged surface: 266.652	Negative charged surface: 165.474	Volume: 224.125
Hydrophobic surface: 227.978	Hydrophilic surface: 209.352

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.