MMsINC Database Search


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MMsINC code: MMs00106308

Type: Neutral
Formula: C₁₃H₁₃N₃S

SMILES:

S=C(Nc1ncccc1C)Nc1ccccc1

InChI:

InChI=1/C13H13N3S/c1-10-6-5-9-14-12(10)16-13(17)15-11-7-3-2-4-8-11/h2-9H,1H3,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.352 kcal/mol

Physical Properties
Molecular Weight: 243.334 g/mol	logS: -3.68228	SlogP: 3.19892	Reactive groups: 0

Topological Properties
Globularity: 0.027878	Sterimol/B1: 2.01292	Sterimol/B2: 2.58102	Sterimol/B3: 3.06605
Sterimol/B4: 6.66599	Sterimol/L: 14.6039

Surface and Volume Properties
Accessible surface: 461.568	Positive charged surface: 280.342	Negative charged surface: 181.226	Volume: 235
Hydrophobic surface: 376.084	Hydrophilic surface: 85.484

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.