MMsINC Database Search


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MMsINC code: MMs02121717

Type: Neutral
Formula: C₁₃H₁₁N₃S

SMILES:

s1ccc(C)c1-c1nc(ncc1)-n1cccc1

InChI:

InChI=1/C13H11N3S/c1-10-5-9-17-12(10)11-4-6-14-13(15-11)16-7-2-3-8-16/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3239 kcal/mol

Physical Properties
Molecular Weight: 241.318 g/mol	logS: -3.22877	SlogP: 3.30422	Reactive groups: 0

Topological Properties
Globularity: 0.00610023	Sterimol/B1: 2.18261	Sterimol/B2: 2.40876	Sterimol/B3: 2.51203
Sterimol/B4: 7.43918	Sterimol/L: 14.413

Surface and Volume Properties
Accessible surface: 447.879	Positive charged surface: 232.059	Negative charged surface: 215.82	Volume: 228.875
Hydrophobic surface: 379.98	Hydrophilic surface: 67.899

Pharmacophoric Properties
Hydrogen bond donors: 0	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.