MMsINC Database Search


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MMsINC code: MMs01233027

Type: Neutral
Formula: C₁₃H₁₁N₃S

SMILES:

Sc1nc2cccnc2n1Cc1ccccc1

InChI:

InChI=1/C13H11N3S/c17-13-15-11-7-4-8-14-12(11)16(13)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4044 kcal/mol

Physical Properties
Molecular Weight: 241.318 g/mol	logS: -5.06513	SlogP: 3.0347	Reactive groups: 0

Topological Properties
Globularity: 0.121498	Sterimol/B1: 2.1358	Sterimol/B2: 3.34018	Sterimol/B3: 4.66833
Sterimol/B4: 6.91173	Sterimol/L: 12.2595

Surface and Volume Properties
Accessible surface: 440.156	Positive charged surface: 249.217	Negative charged surface: 190.939	Volume: 229.875
Hydrophobic surface: 342.143	Hydrophilic surface: 98.013

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.