MMsINC Database Search


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MMsINC code: MMs01289309

Type: Neutral
Formula: C₁₂H₉N₃S

SMILES:

S=C(N)\C(=C\c1c2c([nH]c1)cccc2)\C#N

InChI:

InChI=1/C12H9N3S/c13-6-8(12(14)16)5-9-7-15-11-4-2-1-3-10(9)11/h1-5,7,15H,(H2,14,16)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.297 kcal/mol

Physical Properties
Molecular Weight: 227.291 g/mol	logS: -3.87307	SlogP: 2.36098	Reactive groups: 0

Topological Properties
Globularity: 0.00860026	Sterimol/B1: 2.49882	Sterimol/B2: 3.08729	Sterimol/B3: 3.27871
Sterimol/B4: 5.92296	Sterimol/L: 13.6436

Surface and Volume Properties
Accessible surface: 430.925	Positive charged surface: 191.693	Negative charged surface: 233.756	Volume: 212.5
Hydrophobic surface: 202.72	Hydrophilic surface: 228.205

Pharmacophoric Properties
Hydrogen bond donors: 2	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.